(6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

C110H115N27O6S3 — CID 158892310

About (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 158892310) has the molecular formula C110H115N27O6S3 and a molecular weight of 2007.51 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• PubChem CID: 158892310
• Molecular Formula: C110H115N27O6S3
• Molecular Weight: 2007.51 g/mol
• Exact Mass: 2005.87
• IUPAC Name: (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• SMILES: C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)nn2C)c1.C#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)c(C)n2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)sc2C)c1.CC#Cc1cncc(-c2ncc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1
• InChI: InChI=1S/C20H22N4OS.C19H21N5O.2C18H19N5O.C18H17N3OS.C17H17N5OS/c1-6-7-14-8-15(11-22-10-14)16-9-17(26-13(16)3)20(4)12(2)18(25)24(5)19(21)23-20;1-5-7-14-8-6-9-15(10-14)24-12-16(13(2)22-24)19(3)11-17(25)23(4)18(20)21-19;1-5-12-7-6-8-13(9-12)14-10-15(21-23(14)4)18(2)11-16(24)22(3)17(19)20-18;1-5-12-7-6-8-13(9-12)14-10-15(23(4)21-14)18(2)11-16(24)22(3)17(19)20-18;1-4-12-6-5-7-13(8-12)14-9-15(23-11-14)18(2)10-16(22)21(3)17(19)20-18;1-4-5-11-6-12(9-19-8-11)15-20-10-13(24-15)17(2)7-14(23)22(3)16(18)21-17/h8-12H,1-5H3,(H2,21,23);6,8-10,12H,11H2,1-4H3,(H2,20,21);2*1,6-10H,11H2,2-4H3,(H2,19,20);1,5-9,11H,10H2,2-3H3,(H2,19,20);6,8-10H,7H2,1-3H3,(H2,18,21)/t12-,20-;19-;3*18-;17-/m000000/s1
• InChIKey: JEJUMKWTTHCECK-NFRKPWOQSA-N
• XLogP: 12.75
• TPSA: 444.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.51
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 158892310) is (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)nn2C)c1.C#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)c(C)n2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)sc2C)c1.CC#Cc1cncc(-c2ncc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.

What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The InChIKey is JEJUMKWTTHCECK-NFRKPWOQSA-N. The full InChI is InChI=1S/C20H22N4OS.C19H21N5O.2C18H19N5O.C18H17N3OS.C17H17N5OS/c1-6-7-14-8-15(11-22-10-14)16-9-17(26-13(16)3)20(4)12(2)18(25)24(5)19(21)23-20;1-5-7-14-8-6-9-15(10-14)24-12-16(13(2)22-24)19(3)11-17(25)23(4)18(20)21-19;1-5-12-7-6-8-13(9-12)14-10-15(21-23(14)4)18(2)11-16(24)22(3)17(19)20-18;1-5-12-7-6-8-13(9-12)14-10-15(23(4)21-14)18(2)11-16(24)22(3)17(19)20-18;1-4-12-6-5-7-13(8-12)14-9-15(23-11-14)18(2)10-16(22)21(3)17(19)20-18;1-4-5-11-6-12(9-19-8-11)15-20-10-13(24-15)17(2)7-14(23)22(3)16(18)21-17/h8-12H,1-5H3,(H2,21,23);6,8-10,12H,11H2,1-4H3,(H2,20,21);2*1,6-10H,11H2,2-4H3,(H2,19,20);1,5-9,11H,10H2,2-3H3,(H2,19,20);6,8-10H,7H2,1-3H3,(H2,18,21)/t12-,20-;19-;3*18-;17-/m000000/s1.

What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

(6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 2007.51 g/mol, XLogP of 12.75, 12 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-3,6-dimethyl-6-[3-methyl-1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethynylphenyl)-1-methylpyrazol-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-ethynylphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[5-methyl-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158892310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).