(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

C20H24BrN3OS — CID 145462313

IUPAC(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc(Br)s2)N=C1N
InChIInChI=1S/C20H24BrN3OS/c1-19(2,3)13-8-6-12(7-9-13)16-17(25)24(5)18(22)23-20(16,4)14-10-11-15(21)26-14/h6-11,16H,1-5H3,(H2,22,23)/t16?,20-/m1/s1
InChIKeyNIHOWRLSBYEOBL-OTOKDRCRSA-N
MW434.40 g/mol
LogP4.59
Rot. Bonds2

About (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 145462313) has the molecular formula C20H24BrN3OS and a molecular weight of 434.40 g/mol. Its IUPAC name is (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID145462313
Molecular FormulaC20H24BrN3OS
Molecular Weight434.40 g/mol
Exact Mass433.08
IUPAC Name(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc(Br)s2)N=C1N
InChIInChI=1S/C20H24BrN3OS/c1-19(2,3)13-8-6-12(7-9-13)16-17(25)24(5)18(22)23-20(16,4)14-10-11-15(21)26-14/h6-11,16H,1-5H3,(H2,22,23)/t16?,20-/m1/s1
InChIKeyNIHOWRLSBYEOBL-OTOKDRCRSA-N
XLogP4.59
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 89248015
CID 89248015
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59387587
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
(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-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248095
(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
(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387856
(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
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 59387236
5-[(4S,5S)-2-amino-5-[4-(difluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 89004975
(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89247644

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 145462313) is (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc(Br)s2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is NIHOWRLSBYEOBL-OTOKDRCRSA-N. The full InChI is InChI=1S/C20H24BrN3OS/c1-19(2,3)13-8-6-12(7-9-13)16-17(25)24(5)18(22)23-20(16,4)14-10-11-15(21)26-14/h6-11,16H,1-5H3,(H2,22,23)/t16?,20-/m1/s1.
What are the key properties of (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 434.40 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 145462313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).