(6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one

C₉₉H₁₀₅BrF₆N₂₀O₅S₂ — CID 161252462

About (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one

(6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 161252462) has the molecular formula C₉₉H₁₀₅BrF₆N₂₀O₅S₂ and a molecular weight of 1913.09 g/mol. Its IUPAC name is (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
• PubChem CID: 161252462
• Molecular Formula: C₉₉H₁₀₅BrF₆N₂₀O₅S₂
• Molecular Weight: 1913.09 g/mol
• Exact Mass: 1910.71
• IUPAC Name: (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
• SMILES: CCc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)c1.CCc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2c2ccc(C(F)(F)F)cc2)c1.CN1C(=O)C[C@@](C)(c2ccc3nn(Cc4ccccc4)cc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cccc(Br)c3)s2)N=C1N.Cc1csc(-c2nn(CC3CC3)c3cc([C@]4(C)CC(=O)N(C)C(N)=N4)ccc23)c1
• InChI: InChI=1S/C22H25N5OS.2C21H22F3N3O.C20H21N5O.C15H15BrN4OS/c1-13-8-18(29-12-13)20-16-7-6-15(9-17(16)27(25-20)11-14-4-5-14)22(2)10-19(28)26(3)21(23)24-22;2*1-4-13-6-5-7-16(12-13)20(2)17(18(28)27(3)19(25)26-20)14-8-10-15(11-9-14)21(22,23)24;1-20(11-18(26)24(2)19(21)22-20)16-8-9-17-15(10-16)13-25(23-17)12-14-6-4-3-5-7-14;1-15(7-12(21)20(2)14(17)19-15)13-18-8-11(22-13)9-4-3-5-10(16)6-9/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,23,24);2*5-12,17H,4H2,1-3H3,(H2,25,26);3-10,13H,11-12H2,1-2H3,(H2,21,22);3-6,8H,7H2,1-2H3,(H2,17,19)/t22-;17-,20+;17-,20-;20-;15-/m00100/s1
• InChIKey: VBLIOVNLZDGVCH-DMXPLJOWSA-N
• XLogP: 17.42
• TPSA: 341.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.09
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

The IUPAC name of (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (CID 161252462) is (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is CCc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)c1.CCc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2c2ccc(C(F)(F)F)cc2)c1.CN1C(=O)C[C@@](C)(c2ccc3nn(Cc4ccccc4)cc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cccc(Br)c3)s2)N=C1N.Cc1csc(-c2nn(CC3CC3)c3cc([C@]4(C)CC(=O)N(C)C(N)=N4)ccc23)c1.

What is the InChIKey of (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

The InChIKey is VBLIOVNLZDGVCH-DMXPLJOWSA-N. The full InChI is InChI=1S/C22H25N5OS.2C21H22F3N3O.C20H21N5O.C15H15BrN4OS/c1-13-8-18(29-12-13)20-16-7-6-15(9-17(16)27(25-20)11-14-4-5-14)22(2)10-19(28)26(3)21(23)24-22;2*1-4-13-6-5-7-16(12-13)20(2)17(18(28)27(3)19(25)26-20)14-8-10-15(11-9-14)21(22,23)24;1-20(11-18(26)24(2)19(21)22-20)16-8-9-17-15(10-16)13-25(23-17)12-14-6-4-3-5-7-14;1-15(7-12(21)20(2)14(17)19-15)13-18-8-11(22-13)9-4-3-5-10(16)6-9/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,23,24);2*5-12,17H,4H2,1-3H3,(H2,25,26);3-10,13H,11-12H2,1-2H3,(H2,21,22);3-6,8H,7H2,1-2H3,(H2,17,19)/t22-;17-,20+;17-,20-;20-;15-/m00100/s1.

What are the key properties of (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

(6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 1913.09 g/mol, XLogP of 17.42, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(2-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-(4-methylthiophen-2-yl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-ethylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 161252462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161252462 — identifiers, structure, computed properties (public domain)

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