(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one

C20H19F4N3O — CID 67578373

IUPAC(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
SMILESCCC(F)(F)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@@H]2c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H19F4N3O/c1-3-20(23,24)12-6-4-11(5-7-12)16-17(26-19(25)27(2)18(16)28)14-9-8-13(21)10-15(14)22/h4-10,16-17H,3H2,1-2H3,(H2,25,26)/t16-,17-/m1/s1
InChIKeyQYVYQUIKJPJYGJ-IAGOWNOFSA-N
MW393.38 g/mol
LogP4.08
Rot. Bonds4

About (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one

(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one (PubChem CID 67578373) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
PubChem CID67578373
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
SMILESCCC(F)(F)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@@H]2c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H19F4N3O/c1-3-20(23,24)12-6-4-11(5-7-12)16-17(26-19(25)27(2)18(16)28)14-9-8-13(21)10-15(14)22/h4-10,16-17H,3H2,1-2H3,(H2,25,26)/t16-,17-/m1/s1
InChIKeyQYVYQUIKJPJYGJ-IAGOWNOFSA-N
XLogP4.08
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one (CID 67578373) is (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one is CCC(F)(F)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@@H]2c2ccc(F)cc2F)cc1.
What is the InChIKey of (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
The InChIKey is QYVYQUIKJPJYGJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H19F4N3O/c1-3-20(23,24)12-6-4-11(5-7-12)16-17(26-19(25)27(2)18(16)28)14-9-8-13(21)10-15(14)22/h4-10,16-17H,3H2,1-2H3,(H2,25,26)/t16-,17-/m1/s1.
What are the key properties of (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one?
(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one has a molecular weight of 393.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 67578373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).