2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C50H61Cl2N9O7 — CID 164864697

About 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164864697) has the molecular formula C50H61Cl2N9O7 and a molecular weight of 971.00 g/mol. Its IUPAC name is 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 164864697
• Molecular Formula: C50H61Cl2N9O7
• Molecular Weight: 971.00 g/mol
• Exact Mass: 969.41
• IUPAC Name: 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CC(=O)N(CC2CC2C(=O)NC2CC(C)(CCOc3cccc4c3C(NC(=O)C3CC3C(c3cccnc3)N3C(=O)CC(C)(C)N=C3N)CC(C)(C)O4)Oc3c(Cl)cc(Cl)cc32)C(N)=N1
• InChI: InChI=1S/C50H61Cl2N9O7/c1-47(2)22-38(62)60(45(53)58-47)25-27-16-29(27)43(64)56-34-21-50(7,68-42-32(34)17-28(51)18-33(42)52)13-15-66-36-11-8-12-37-40(36)35(20-49(5,6)67-37)57-44(65)31-19-30(31)41(26-10-9-14-55-24-26)61-39(63)23-48(3,4)59-46(61)54/h8-12,14,17-18,24,27,29-31,34-35,41H,13,15-16,19-23,25H2,1-7H3,(H2,53,58)(H2,54,59)(H,56,64)(H,57,65)
• InChIKey: KWOPWAHXUYBNFT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 216.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.00
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164864697) is 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N(CC2CC2C(=O)NC2CC(C)(CCOc3cccc4c3C(NC(=O)C3CC3C(c3cccnc3)N3C(=O)CC(C)(C)N=C3N)CC(C)(C)O4)Oc3c(Cl)cc(Cl)cc32)C(N)=N1.

What is the InChIKey of 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is KWOPWAHXUYBNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61Cl2N9O7/c1-47(2)22-38(62)60(45(53)58-47)25-27-16-29(27)43(64)56-34-21-50(7,68-42-32(34)17-28(51)18-33(42)52)13-15-66-36-11-8-12-37-40(36)35(20-49(5,6)67-37)57-44(65)31-19-30(31)41(26-10-9-14-55-24-26)61-39(63)23-48(3,4)59-46(61)54/h8-12,14,17-18,24,27,29-31,34-35,41H,13,15-16,19-23,25H2,1-7H3,(H2,53,58)(H2,54,59)(H,56,64)(H,57,65).

What are the key properties of 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 971.00 g/mol, XLogP of 6.94, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[2-[2-[[4-[[2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]cyclopropanecarbonyl]amino]-2,2-dimethyl-3,4-dihydrochromen-5-yl]oxy]ethyl]-6,8-dichloro-2-methyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164864697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).