(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C17H16F4N4OS — CID 89247644

IUPAC(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(N)s2)N=C1N
InChIInChI=1S/C17H16F4N4OS/c1-16(11-5-6-12(22)27-11)13(14(26)25(2)15(23)24-16)8-3-4-9(10(18)7-8)17(19,20)21/h3-7,13H,22H2,1-2H3,(H2,23,24)/t13-,16-/m1/s1
InChIKeyAAZXYTXSFMUMTE-CZUORRHYSA-N
MW400.40 g/mol
LogP3.27
Rot. Bonds2

About (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89247644) has the molecular formula C17H16F4N4OS and a molecular weight of 400.40 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89247644
Molecular FormulaC17H16F4N4OS
Molecular Weight400.40 g/mol
Exact Mass400.10
IUPAC Name(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(N)s2)N=C1N
InChIInChI=1S/C17H16F4N4OS/c1-16(11-5-6-12(22)27-11)13(14(26)25(2)15(23)24-16)8-3-4-9(10(18)7-8)17(19,20)21/h3-7,13H,22H2,1-2H3,(H2,23,24)/t13-,16-/m1/s1
InChIKeyAAZXYTXSFMUMTE-CZUORRHYSA-N
XLogP3.27
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
5-[(4S)-2-amino-5-(3,4-dichlorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 59388685
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 59387236
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005192
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-(4-aminothiophen-2-yl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248104
(5R,6S)-2-amino-6-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
(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
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005334

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89247644) is (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(N)s2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is AAZXYTXSFMUMTE-CZUORRHYSA-N. The full InChI is InChI=1S/C17H16F4N4OS/c1-16(11-5-6-12(22)27-11)13(14(26)25(2)15(23)24-16)8-3-4-9(10(18)7-8)17(19,20)21/h3-7,13H,22H2,1-2H3,(H2,23,24)/t13-,16-/m1/s1.
What are the key properties of (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 400.40 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89247644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).