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

C20H19F4N3O — CID 25007191

IUPAC(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N
InChIInChI=1S/C20H19F4N3O/c1-19(14-9-8-13(21)10-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24/h4-10,16H,1-3H3,(H2,25,26)/t16-,19-/m1/s1
InChIKeyNLWNDXZZYRWDTN-VQIMIIECSA-N
MW393.38 g/mol
LogP3.86
Rot. Bonds3

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

(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 25007191) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID25007191
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N
InChIInChI=1S/C20H19F4N3O/c1-19(14-9-8-13(21)10-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24/h4-10,16H,1-3H3,(H2,25,26)/t16-,19-/m1/s1
InChIKeyNLWNDXZZYRWDTN-VQIMIIECSA-N
XLogP3.86
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2e)-2-Imino-3-Methyl-5,5-Diphenylimidazolidin-4-One
CID 15054176
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2-amino-4-cyclohexyl-1-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 16050931
2-Amino-5-(2-cyclohexylethyl)-3-methyl-5-phenylimidazol-4-one
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3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 59262486
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2-Amino-5-[3-(5-fluoro-2-methylphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
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CID 70681035
2-Amino-5-(3-fluorophenyl)-3-methyl-5-phenylimidazol-4-one
CID 70683157
2-Amino-5-[3-(4-fluoro-2-methylphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155522872
2-Amino-5-[3-(2-fluoro-4-methylphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 25007191) is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is NLWNDXZZYRWDTN-VQIMIIECSA-N. The full InChI is InChI=1S/C20H19F4N3O/c1-19(14-9-8-13(21)10-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24/h4-10,16H,1-3H3,(H2,25,26)/t16-,19-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 393.38 g/mol, XLogP of 3.86, 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-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 25007191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).