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

C19H17F4N3O — CID 59388555

IUPAC(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccccc2F)N=C1N
InChIInChI=1S/C19H17F4N3O/c1-18(13-5-3-4-6-14(13)20)15(16(27)26(2)17(24)25-18)11-7-9-12(10-8-11)19(21,22)23/h3-10,15H,1-2H3,(H2,24,25)/t15-,18+/m0/s1
InChIKeyBPJULQFNFNNETD-MAUKXSAKSA-N
MW379.36 g/mol
LogP3.63
Rot. Bonds2

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

(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 59388555) has the molecular formula C19H17F4N3O and a molecular weight of 379.36 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
PubChem CID59388555
Molecular FormulaC19H17F4N3O
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccccc2F)N=C1N
InChIInChI=1S/C19H17F4N3O/c1-18(13-5-3-4-6-14(13)20)15(16(27)26(2)17(24)25-18)11-7-9-12(10-8-11)19(21,22)23/h3-10,15H,1-2H3,(H2,24,25)/t15-,18+/m0/s1
InChIKeyBPJULQFNFNNETD-MAUKXSAKSA-N
XLogP3.63
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(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-6-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
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
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 89005133
(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
CID 89247727
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191
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
(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 (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (CID 59388555) is (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccccc2F)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is BPJULQFNFNNETD-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H17F4N3O/c1-18(13-5-3-4-6-14(13)20)15(16(27)26(2)17(24)25-18)11-7-9-12(10-8-11)19(21,22)23/h3-10,15H,1-2H3,(H2,24,25)/t15-,18+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 379.36 g/mol, XLogP of 3.63, 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-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59388555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).