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

C21H19F6N3O — CID 89005192

IUPAC(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N
InChIInChI=1S/C21H19F6N3O/c1-19(14-9-8-13(10-15(14)22)21(25,26)27)16(17(31)30(3)18(28)29-19)11-4-6-12(7-5-11)20(2,23)24/h4-10,16H,1-3H3,(H2,28,29)/t16-,19-/m1/s1
InChIKeyCAQBRRHEUAMRFK-VQIMIIECSA-N
MW443.39 g/mol
LogP4.74
Rot. Bonds3

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

(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89005192) has the molecular formula C21H19F6N3O and a molecular weight of 443.39 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89005192
Molecular FormulaC21H19F6N3O
Molecular Weight443.39 g/mol
Exact Mass443.14
IUPAC Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N
InChIInChI=1S/C21H19F6N3O/c1-19(14-9-8-13(10-15(14)22)21(25,26)27)16(17(31)30(3)18(28)29-19)11-4-6-12(7-5-11)20(2,23)24/h4-10,16H,1-3H3,(H2,28,29)/t16-,19-/m1/s1
InChIKeyCAQBRRHEUAMRFK-VQIMIIECSA-N
XLogP4.74
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (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) is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is CAQBRRHEUAMRFK-VQIMIIECSA-N. The full InChI is InChI=1S/C21H19F6N3O/c1-19(14-9-8-13(10-15(14)22)21(25,26)27)16(17(31)30(3)18(28)29-19)11-4-6-12(7-5-11)20(2,23)24/h4-10,16H,1-3H3,(H2,28,29)/t16-,19-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 443.39 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89005192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).