(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C20H20ClF2N3O — CID 59387024

IUPAC(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(Cl)c2)N=C1N
InChIInChI=1S/C20H20ClF2N3O/c1-19(14-5-4-6-15(21)11-14)16(17(27)26(3)18(24)25-19)12-7-9-13(10-8-12)20(2,22)23/h4-11,16H,1-3H3,(H2,24,25)/t16-,19+/m0/s1
InChIKeyPBSNVWKCLKGSTH-QFBILLFUSA-N
MW391.85 g/mol
LogP4.24
Rot. Bonds3

About (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387024) has the molecular formula C20H20ClF2N3O and a molecular weight of 391.85 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387024
Molecular FormulaC20H20ClF2N3O
Molecular Weight391.85 g/mol
Exact Mass391.13
IUPAC Name(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(Cl)c2)N=C1N
InChIInChI=1S/C20H20ClF2N3O/c1-19(14-5-4-6-15(21)11-14)16(17(27)26(3)18(24)25-19)12-7-9-13(10-8-12)20(2,22)23/h4-11,16H,1-3H3,(H2,24,25)/t16-,19+/m0/s1
InChIKeyPBSNVWKCLKGSTH-QFBILLFUSA-N
XLogP4.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.24
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)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387024) is (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(Cl)c2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is PBSNVWKCLKGSTH-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20ClF2N3O/c1-19(14-5-4-6-15(21)11-14)16(17(27)26(3)18(24)25-19)12-7-9-13(10-8-12)20(2,22)23/h4-11,16H,1-3H3,(H2,24,25)/t16-,19+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 391.85 g/mol, XLogP of 4.24, 3 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)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).