(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one

C26H32N4OS — CID 89248257

IUPAC(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC1=CN=CC(c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)(C)C)cc3)c2)C1
InChIInChI=1S/C26H32N4OS/c1-16-11-18(14-28-13-16)19-12-21(32-15-19)26(5)22(23(31)30(6)24(27)29-26)17-7-9-20(10-8-17)25(2,3)4/h7-10,12-15,18,22H,11H2,1-6H3,(H2,27,29)/t18?,22?,26-/m1/s1
InChIKeyBUUWEGUKMNERIR-WHJRKYDLSA-N
MW448.64 g/mol
LogP5.29
Rot. Bonds3

About (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 89248257) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID89248257
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC1=CN=CC(c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)(C)C)cc3)c2)C1
InChIInChI=1S/C26H32N4OS/c1-16-11-18(14-28-13-16)19-12-21(32-15-19)26(5)22(23(31)30(6)24(27)29-26)17-7-9-20(10-8-17)25(2,3)4/h7-10,12-15,18,22H,11H2,1-6H3,(H2,27,29)/t18?,22?,26-/m1/s1
InChIKeyBUUWEGUKMNERIR-WHJRKYDLSA-N
XLogP5.29
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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Related Compounds

(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248095
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59387587
(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-6-(4-aminothiophen-2-yl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248104
(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145462313
CID 89248015
CID 89248015
(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460959
(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
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
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,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
2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388078

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 89248257) is (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one is CC1=CN=CC(c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)(C)C)cc3)c2)C1.
What is the InChIKey of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is BUUWEGUKMNERIR-WHJRKYDLSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-16-11-18(14-28-13-16)19-12-21(32-15-19)26(5)22(23(31)30(6)24(27)29-26)17-7-9-20(10-8-17)25(2,3)4/h7-10,12-15,18,22H,11H2,1-6H3,(H2,27,29)/t18?,22?,26-/m1/s1.
What are the key properties of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 448.64 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 89248257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).