(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one

C19H16F5N3O — CID 59388226

IUPAC(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cc(F)ccc2F)N=C1N
InChIInChI=1S/C19H16F5N3O/c1-18(13-9-12(20)7-8-14(13)21)15(16(28)27(2)17(25)26-18)10-3-5-11(6-4-10)19(22,23)24/h3-9,15H,1-2H3,(H2,25,26)/t15-,18+/m0/s1
InChIKeyKBKZNJIRPVWNBE-MAUKXSAKSA-N
MW397.35 g/mol
LogP3.77
Rot. Bonds2

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

(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 59388226) has the molecular formula C19H16F5N3O and a molecular weight of 397.35 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
PubChem CID59388226
Molecular FormulaC19H16F5N3O
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cc(F)ccc2F)N=C1N
InChIInChI=1S/C19H16F5N3O/c1-18(13-9-12(20)7-8-14(13)21)15(16(28)27(2)17(25)26-18)10-3-5-11(6-4-10)19(22,23)24/h3-9,15H,1-2H3,(H2,25,26)/t15-,18+/m0/s1
InChIKeyKBKZNJIRPVWNBE-MAUKXSAKSA-N
XLogP3.77
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6S)-2-amino-6-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
(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
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191
2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388971
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
(5S,6S)-2-amino-6-(5-aminothiophen-2-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89247644
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
(5R,6S)-2-amino-6-[3-(1-aminocyclopropyl)phenyl]-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248274
(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
CID 89247727
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (CID 59388226) is (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cc(F)ccc2F)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is KBKZNJIRPVWNBE-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H16F5N3O/c1-18(13-9-12(20)7-8-14(13)21)15(16(28)27(2)17(25)26-18)10-3-5-11(6-4-10)19(22,23)24/h3-9,15H,1-2H3,(H2,25,26)/t15-,18+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 397.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59388226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).