(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one

C26H27N3OS — CID 145462222

IUPAC(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1ccccc1-c1csc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C3CC3)cc2)c1
InChIInChI=1S/C26H27N3OS/c1-16-6-4-5-7-21(16)20-14-22(31-15-20)26(2)23(24(30)29(3)25(27)28-26)19-12-10-18(11-13-19)17-8-9-17/h4-7,10-15,17,23H,8-9H2,1-3H3,(H2,27,28)/t23-,26+/m0/s1
InChIKeyQZVCAQZKUJTBNL-JYFHCDHNSA-N
MW429.59 g/mol
LogP5.39
Rot. Bonds4

About (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 145462222) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID145462222
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1ccccc1-c1csc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C3CC3)cc2)c1
InChIInChI=1S/C26H27N3OS/c1-16-6-4-5-7-21(16)20-14-22(31-15-20)26(2)23(24(30)29(3)25(27)28-26)19-12-10-18(11-13-19)17-8-9-17/h4-7,10-15,17,23H,8-9H2,1-3H3,(H2,27,28)/t23-,26+/m0/s1
InChIKeyQZVCAQZKUJTBNL-JYFHCDHNSA-N
XLogP5.39
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005334
(5S,6S)-2-amino-6-(4-aminothiophen-2-yl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248104
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005057
5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 59387655
(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59387319
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015533
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 70143132
(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-4-ylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59389064
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339
3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387760
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70304475

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 145462222) is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is Cc1ccccc1-c1csc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C3CC3)cc2)c1.
What is the InChIKey of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is QZVCAQZKUJTBNL-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-16-6-4-5-7-21(16)20-14-22(31-15-20)26(2)23(24(30)29(3)25(27)28-26)19-12-10-18(11-13-19)17-8-9-17/h4-7,10-15,17,23H,8-9H2,1-3H3,(H2,27,28)/t23-,26+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 429.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 145462222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).