(5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C36H37ClFN7O3S — CID 161399189

IUPAC(5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@](c2cccc(-c3cc(Cl)cnc3F)c2)(C2CC2)N=C1N.COc1cccc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2C)c1
InChIInChI=1S/C18H16ClFN4O.C18H21N3O2S/c1-24-16(25)18(11-5-6-11,23-17(24)21)12-4-2-3-10(7-12)14-8-13(19)9-22-15(14)20;1-11-8-14(18(2)10-15(22)21(3)17(19)20-18)24-16(11)12-6-5-7-13(9-12)23-4/h2-4,7-9,11H,5-6H2,1H3,(H2,21,23);5-9H,10H2,1-4H3,(H2,19,20)/t2*18-/m10/s1
InChIKeyVTZXYDUYWBWMGE-JJMXQKMNSA-N
MW702.26 g/mol
LogP6.06
Rot. Bonds6

About (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 161399189) has the molecular formula C36H37ClFN7O3S and a molecular weight of 702.26 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID161399189
Molecular FormulaC36H37ClFN7O3S
Molecular Weight702.26 g/mol
Exact Mass701.24
IUPAC Name(5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@](c2cccc(-c3cc(Cl)cnc3F)c2)(C2CC2)N=C1N.COc1cccc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2C)c1
InChIInChI=1S/C18H16ClFN4O.C18H21N3O2S/c1-24-16(25)18(11-5-6-11,23-17(24)21)12-4-2-3-10(7-12)14-8-13(19)9-22-15(14)20;1-11-8-14(18(2)10-15(22)21(3)17(19)20-18)24-16(11)12-6-5-7-13(9-12)23-4/h2-4,7-9,11H,5-6H2,1H3,(H2,21,23);5-9H,10H2,1-4H3,(H2,19,20)/t2*18-/m10/s1
InChIKeyVTZXYDUYWBWMGE-JJMXQKMNSA-N
XLogP6.06
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.26
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 161399189) is (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@](c2cccc(-c3cc(Cl)cnc3F)c2)(C2CC2)N=C1N.COc1cccc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2C)c1.
What is the InChIKey of (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is VTZXYDUYWBWMGE-JJMXQKMNSA-N. The full InChI is InChI=1S/C18H16ClFN4O.C18H21N3O2S/c1-24-16(25)18(11-5-6-11,23-17(24)21)12-4-2-3-10(7-12)14-8-13(19)9-22-15(14)20;1-11-8-14(18(2)10-15(22)21(3)17(19)20-18)24-16(11)12-6-5-7-13(9-12)23-4/h2-4,7-9,11H,5-6H2,1H3,(H2,21,23);5-9H,10H2,1-4H3,(H2,19,20)/t2*18-/m10/s1.
What are the key properties of (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 702.26 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 161399189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).