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

C19H17ClF3N3O — CID 59389049

IUPAC(5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cccc(Cl)c2)N=C1N
InChIInChI=1S/C19H17ClF3N3O/c1-18(13-4-3-5-14(20)10-13)15(16(27)26(2)17(24)25-18)11-6-8-12(9-7-11)19(21,22)23/h3-10,15H,1-2H3,(H2,24,25)/t15-,18+/m0/s1
InChIKeyJVQBARMHEMPUMV-MAUKXSAKSA-N
MW395.81 g/mol
LogP4.14
Rot. Bonds2

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

(5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 59389049) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
PubChem CID59389049
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name(5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cccc(Cl)c2)N=C1N
InChIInChI=1S/C19H17ClF3N3O/c1-18(13-4-3-5-14(20)10-13)15(16(27)26(2)17(24)25-18)11-6-8-12(9-7-11)19(21,22)23/h3-10,15H,1-2H3,(H2,24,25)/t15-,18+/m0/s1
InChIKeyJVQBARMHEMPUMV-MAUKXSAKSA-N
XLogP4.14
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (CID 59389049) is (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cccc(Cl)c2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is JVQBARMHEMPUMV-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-18(13-4-3-5-14(20)10-13)15(16(27)26(2)17(24)25-18)11-6-8-12(9-7-11)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-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 395.81 g/mol, XLogP of 4.14, 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-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59389049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).