(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

C96H97F2N21O5S4 — CID 158613303

About (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (PubChem CID 158613303) has the molecular formula C96H97F2N21O5S4 and a molecular weight of 1791.24 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

• Compound Name: (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
• PubChem CID: 158613303
• Molecular Formula: C96H97F2N21O5S4
• Molecular Weight: 1791.24 g/mol
• Exact Mass: 1789.68
• IUPAC Name: (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
• SMILES: CC#Cc1cccc(-c2csc([C@@H]3CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-c2ncc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1.CC#Cc1cncc(N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1
• InChI: InChI=1S/C23H21N5OS.C19H25N5O.C18H16F2N4OS.C18H18N4OS.C18H17N3OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23;1-4-6-14-9-16(12-21-11-14)24-8-5-7-15(13-24)19(2)10-17(25)23(3)18(20)22-19;1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18;1-4-6-12-7-5-8-13(9-12)16-20-11-14(24-16)18(2)10-15(23)22(3)17(19)21-18;1-3-5-12-6-4-7-13(8-12)14-9-16(23-11-14)15-10-17(22)21(2)18(19)20-15/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27);9,11-12,15H,5,7-8,10,13H2,1-3H3,(H2,20,22);6-9,14H,1-3H3,(H2,21,23);5,7-9,11H,10H2,1-3H3,(H2,19,21);4,6-9,11,15H,10H2,1-2H3,(H2,19,20)/t23-;15?,19-;14-,18+;18-;15-/m00000/s1
• InChIKey: HXCFNPAIQXXVBC-GBGHUXIFSA-N
• XLogP: 13.48
• TPSA: 361.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.24
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (CID 158613303) is (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is CC#Cc1cccc(-c2csc([C@@H]3CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-c2ncc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1.CC#Cc1cncc(N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1.

What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

The InChIKey is HXCFNPAIQXXVBC-GBGHUXIFSA-N. The full InChI is InChI=1S/C23H21N5OS.C19H25N5O.C18H16F2N4OS.C18H18N4OS.C18H17N3OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23;1-4-6-14-9-16(12-21-11-14)24-8-5-7-15(13-24)19(2)10-17(25)23(3)18(20)22-19;1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18;1-4-6-12-7-5-8-13(9-12)16-20-11-14(24-16)18(2)10-15(23)22(3)17(19)21-18;1-3-5-12-6-4-7-13(8-12)14-9-16(23-11-14)15-10-17(22)21(2)18(19)20-15/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27);9,11-12,15H,5,7-8,10,13H2,1-3H3,(H2,20,22);6-9,14H,1-3H3,(H2,21,23);5,7-9,11H,10H2,1-3H3,(H2,19,21);4,6-9,11,15H,10H2,1-2H3,(H2,19,20)/t23-;15?,19-;14-,18+;18-;15-/m00000/s1.

What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one has a molecular weight of 1791.24 g/mol, XLogP of 13.48, 11 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 158613303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).