2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one

C18H20FN3O — CID 71045420

IUPAC2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one
SMILESCNc1nc(C2C[C@@H]3C[C@@H]3C2)n(-c2ccc(F)cc2)c(=O)c1C
InChIInChI=1S/C18H20FN3O/c1-10-16(20-2)21-17(13-8-11-7-12(11)9-13)22(18(10)23)15-5-3-14(19)4-6-15/h3-6,11-13,20H,7-9H2,1-2H3/t11-,12+,13?
InChIKeyBVQFLLAZONKZPT-FUNVUKJBSA-N
MW313.38 g/mol
LogP3.24
Rot. Bonds3

About 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one

2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one (PubChem CID 71045420) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one
PubChem CID71045420
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one
SMILESCNc1nc(C2C[C@@H]3C[C@@H]3C2)n(-c2ccc(F)cc2)c(=O)c1C
InChIInChI=1S/C18H20FN3O/c1-10-16(20-2)21-17(13-8-11-7-12(11)9-13)22(18(10)23)15-5-3-14(19)4-6-15/h3-6,11-13,20H,7-9H2,1-2H3/t11-,12+,13?
InChIKeyBVQFLLAZONKZPT-FUNVUKJBSA-N
XLogP3.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one (CID 71045420) is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one is CNc1nc(C2C[C@@H]3C[C@@H]3C2)n(-c2ccc(F)cc2)c(=O)c1C.
What is the InChIKey of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one?
The InChIKey is BVQFLLAZONKZPT-FUNVUKJBSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-10-16(20-2)21-17(13-8-11-7-12(11)9-13)22(18(10)23)15-5-3-14(19)4-6-15/h3-6,11-13,20H,7-9H2,1-2H3/t11-,12+,13?.
What are the key properties of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one?
2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one has a molecular weight of 313.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 71045420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).