(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one

C98H100N20O5S3 — CID 159976310

IUPAC(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
SMILESCC#Cc1cccc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CC3)ccn2)c1.CC#Cc1cccc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)C3C)s2)c1.CC#Cc1cccc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)s2)c1.CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccn2)c1.[H]/N=C1\C[C@](C)(c2cc(-c3cncc(C#C)c3)cs2)CC(=O)N1C
InChIInChI=1S/C23H24N4O.C19H19N5O.2C19H20N4OS.C18H17N3OS/c1-4-6-15-7-5-8-17(13-15)19-14-18(11-12-25-19)23(2)20(16-9-10-16)21(28)27(3)22(24)26-23;1-4-5-13-8-14(12-21-11-13)16-9-15(6-7-22-16)19(2)10-17(25)24(3)18(20)23-19;2*1-5-7-13-8-6-9-14(10-13)16-21-11-15(25-16)19(3)12(2)17(24)23(4)18(20)22-19;1-4-12-5-13(10-20-9-12)14-6-15(23-11-14)18(2)7-16(19)21(3)17(22)8-18/h5,7-8,11-14,16,20H,9-10H2,1-3H3,(H2,24,26);6-9,11-12H,10H2,1-3H3,(H2,20,23);2*6,8-12H,1-4H3,(H2,20,22);1,5-6,9-11,19H,7-8H2,2-3H3/b;;;;19-16+/t20-,23+;19-;12?,19-;12-,19-;18-/m00000/s1
InChIKeyOFEYVHGFEPADBQ-RVJLXSMNSA-N
MW1734.21 g/mol
LogP13.97
Rot. Bonds11

About (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one

(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one (PubChem CID 159976310) has the molecular formula C98H100N20O5S3 and a molecular weight of 1734.21 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
PubChem CID159976310
Molecular FormulaC98H100N20O5S3
Molecular Weight1734.21 g/mol
Exact Mass1732.73
IUPAC Name(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
SMILESCC#Cc1cccc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CC3)ccn2)c1.CC#Cc1cccc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)C3C)s2)c1.CC#Cc1cccc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)s2)c1.CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccn2)c1.[H]/N=C1\C[C@](C)(c2cc(-c3cncc(C#C)c3)cs2)CC(=O)N1C
InChIInChI=1S/C23H24N4O.C19H19N5O.2C19H20N4OS.C18H17N3OS/c1-4-6-15-7-5-8-17(13-15)19-14-18(11-12-25-19)23(2)20(16-9-10-16)21(28)27(3)22(24)26-23;1-4-5-13-8-14(12-21-11-13)16-9-15(6-7-22-16)19(2)10-17(25)24(3)18(20)23-19;2*1-5-7-13-8-6-9-14(10-13)16-21-11-15(25-16)19(3)12(2)17(24)23(4)18(20)22-19;1-4-12-5-13(10-20-9-12)14-6-15(23-11-14)18(2)7-16(19)21(3)17(22)8-18/h5,7-8,11-14,16,20H,9-10H2,1-3H3,(H2,24,26);6-9,11-12H,10H2,1-3H3,(H2,20,23);2*6,8-12H,1-4H3,(H2,20,22);1,5-6,9-11,19H,7-8H2,2-3H3/b;;;;19-16+/t20-,23+;19-;12?,19-;12-,19-;18-/m00000/s1
InChIKeyOFEYVHGFEPADBQ-RVJLXSMNSA-N
XLogP13.97
TPSA356.26 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.21
LogP ≤ 513.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?
The IUPAC name of (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one (CID 159976310) is (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one.
What is the SMILES notation for (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?
The canonical SMILES for (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one is CC#Cc1cccc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CC3)ccn2)c1.CC#Cc1cccc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)C3C)s2)c1.CC#Cc1cccc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)s2)c1.CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)ccn2)c1.[H]/N=C1\C[C@](C)(c2cc(-c3cncc(C#C)c3)cs2)CC(=O)N1C.
What is the InChIKey of (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?
The InChIKey is OFEYVHGFEPADBQ-RVJLXSMNSA-N. The full InChI is InChI=1S/C23H24N4O.C19H19N5O.2C19H20N4OS.C18H17N3OS/c1-4-6-15-7-5-8-17(13-15)19-14-18(11-12-25-19)23(2)20(16-9-10-16)21(28)27(3)22(24)26-23;1-4-5-13-8-14(12-21-11-13)16-9-15(6-7-22-16)19(2)10-17(25)24(3)18(20)23-19;2*1-5-7-13-8-6-9-14(10-13)16-21-11-15(25-16)19(3)12(2)17(24)23(4)18(20)22-19;1-4-12-5-13(10-20-9-12)14-6-15(23-11-14)18(2)7-16(19)21(3)17(22)8-18/h5,7-8,11-14,16,20H,9-10H2,1-3H3,(H2,24,26);6-9,11-12H,10H2,1-3H3,(H2,20,23);2*6,8-12H,1-4H3,(H2,20,22);1,5-6,9-11,19H,7-8H2,2-3H3/b;;;;19-16+/t20-,23+;19-;12?,19-;12-,19-;18-/m00000/s1.
What are the key properties of (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?
(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one has a molecular weight of 1734.21 g/mol, XLogP of 13.97, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(4S)-4-[4-(5-ethynyl-3-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one is sourced from PubChem (CID 159976310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).