(3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide

C140H170N20O25 — CID 167592369

About (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide

(3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 167592369) has the molecular formula C140H170N20O25 and a molecular weight of 2533.01 g/mol. Its IUPAC name is (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 167592369
• Molecular Formula: C140H170N20O25
• Molecular Weight: 2533.01 g/mol
• Exact Mass: 2531.26
• IUPAC Name: (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: CC1(C)CC(=O)N([C@H]2c3cc(C(=O)N[C@@H]4c5ccccc5OC(C)(C)[C@H]4O)ccc3OC2(C)C)C(N)=N1.CC[C@]1(C)CC(=O)N(C2CC(C)Oc3ccc(C(=O)N[C@@H]4c5ccccc5OC[C@@]4(C)O)cc32)C(N)=N1.CC[C@]1(C)CC(=O)N(C2CC(C)Oc3ccc(C(=O)N[C@@H]4c5ccccc5OC[C@@]4(C)O)cc32)C(N)=N1.CC[C@]1(C)CC(=O)N(C2c3cc(C(=O)N[C@@H]4c5ccccc5C[C@@]4(C)O)ccc3OCC2OC)C(N)=N1.CC[C@]1(C)CC(=O)N(C2c3cc(C(=O)N[C@@H]4c5ccccc5C[C@H]4O)ccc3OCC2(C)OC)C(N)=N1
• InChI: InChI=1S/5C28H34N4O5/c1-26(2)14-20(33)32(25(29)31-26)22-17-13-15(11-12-19(17)36-27(22,3)4)24(35)30-21-16-9-7-8-10-18(16)37-28(5,6)23(21)34;1-5-27(2)14-22(33)32(26(29)31-27)23-19-12-16(10-11-20(19)37-15-21(23)36-4)25(34)30-24-18-9-7-6-8-17(18)13-28(24,3)35;1-5-27(2)14-22(34)32(26(29)31-27)24-19-12-17(10-11-21(19)37-15-28(24,3)36-4)25(35)30-23-18-9-7-6-8-16(18)13-20(23)33;2*1-5-27(3)14-23(33)32(26(29)31-27)20-12-16(2)37-22-11-10-17(13-19(20)22)25(34)30-24-18-8-6-7-9-21(18)36-15-28(24,4)35/h7-13,21-23,34H,14H2,1-6H3,(H2,29,31)(H,30,35);6-12,21,23-24,35H,5,13-15H2,1-4H3,(H2,29,31)(H,30,34);6-12,20,23-24,33H,5,13-15H2,1-4H3,(H2,29,31)(H,30,35);2*6-11,13,16,20,24,35H,5,12,14-15H2,1-4H3,(H2,29,31)(H,30,34)/t21-,22+,23+;21?,23?,24-,27-,28-;20-,23-,24?,27-,28?;2*16?,20?,24-,27-,28-/m11111/s1
• InChIKey: IPFAMBODMQLYTC-AIUBNQTISA-N
• XLogP: 14.94
• TPSA: 632.40 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2533.01
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide?

The IUPAC name of (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide (CID 167592369) is (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide.

What is the SMILES notation for (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide?

The canonical SMILES for (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide is CC1(C)CC(=O)N([C@H]2c3cc(C(=O)N[C@@H]4c5ccccc5OC(C)(C)[C@H]4O)ccc3OC2(C)C)C(N)=N1.CC[C@]1(C)CC(=O)N(C2CC(C)Oc3ccc(C(=O)N[C@@H]4c5ccccc5OC[C@@]4(C)O)cc32)C(N)=N1.CC[C@]1(C)CC(=O)N(C2CC(C)Oc3ccc(C(=O)N[C@@H]4c5ccccc5OC[C@@]4(C)O)cc32)C(N)=N1.CC[C@]1(C)CC(=O)N(C2c3cc(C(=O)N[C@@H]4c5ccccc5C[C@@]4(C)O)ccc3OCC2OC)C(N)=N1.CC[C@]1(C)CC(=O)N(C2c3cc(C(=O)N[C@@H]4c5ccccc5C[C@H]4O)ccc3OCC2(C)OC)C(N)=N1.

What is the InChIKey of (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide?

The InChIKey is IPFAMBODMQLYTC-AIUBNQTISA-N. The full InChI is InChI=1S/5C28H34N4O5/c1-26(2)14-20(33)32(25(29)31-26)22-17-13-15(11-12-19(17)36-27(22,3)4)24(35)30-21-16-9-7-8-10-18(16)37-28(5,6)23(21)34;1-5-27(2)14-22(33)32(26(29)31-27)23-19-12-16(10-11-20(19)37-15-21(23)36-4)25(34)30-24-18-9-7-6-8-17(18)13-28(24,3)35;1-5-27(2)14-22(34)32(26(29)31-27)24-19-12-17(10-11-21(19)37-15-28(24,3)36-4)25(35)30-23-18-9-7-6-8-16(18)13-20(23)33;2*1-5-27(3)14-23(33)32(26(29)31-27)20-12-16(2)37-22-11-10-17(13-19(20)22)25(34)30-24-18-8-6-7-9-21(18)36-15-28(24,4)35/h7-13,21-23,34H,14H2,1-6H3,(H2,29,31)(H,30,35);6-12,21,23-24,35H,5,13-15H2,1-4H3,(H2,29,31)(H,30,34);6-12,20,23-24,33H,5,13-15H2,1-4H3,(H2,29,31)(H,30,35);2*6-11,13,16,20,24,35H,5,12,14-15H2,1-4H3,(H2,29,31)(H,30,34)/t21-,22+,23+;21?,23?,24-,27-,28-;20-,23-,24?,27-,28?;2*16?,20?,24-,27-,28-/m11111/s1.

What are the key properties of (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide?

(3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 2533.01 g/mol, XLogP of 14.94, 21 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-carboxamide;4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxy-3-methyl-2,4-dihydrochromene-6-carboxamide;bis(4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(3S,4R)-3-hydroxy-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-3,4-dihydro-2H-chromene-6-carboxamide);4-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-N-[(1R,2R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-methoxy-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 167592369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).