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

C17H17ClFN3O — CID 71045419

IUPAC2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1nc(C2C[C@@H]3C[C@@H]3C2)n(-c2ccc(F)cc2)c(=O)c1Cl
InChIInChI=1S/C17H17ClFN3O/c1-20-15-14(18)17(23)22(13-4-2-12(19)3-5-13)16(21-15)11-7-9-6-10(9)8-11/h2-5,9-11,20H,6-8H2,1H3/t9-,10+,11?
InChIKeyCHMFCGCZGDPSIL-ZACCUICWSA-N
MW333.79 g/mol
LogP3.58
Rot. Bonds3

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

2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one (PubChem CID 71045419) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
PubChem CID71045419
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1nc(C2C[C@@H]3C[C@@H]3C2)n(-c2ccc(F)cc2)c(=O)c1Cl
InChIInChI=1S/C17H17ClFN3O/c1-20-15-14(18)17(23)22(13-4-2-12(19)3-5-13)16(21-15)11-7-9-6-10(9)8-11/h2-5,9-11,20H,6-8H2,1H3/t9-,10+,11?
InChIKeyCHMFCGCZGDPSIL-ZACCUICWSA-N
XLogP3.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one (CID 71045419) is 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one is CNc1nc(C2C[C@@H]3C[C@@H]3C2)n(-c2ccc(F)cc2)c(=O)c1Cl.
What is the InChIKey of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The InChIKey is CHMFCGCZGDPSIL-ZACCUICWSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c1-20-15-14(18)17(23)22(13-4-2-12(19)3-5-13)16(21-15)11-7-9-6-10(9)8-11/h2-5,9-11,20H,6-8H2,1H3/t9-,10+,11?.
What are the key properties of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one has a molecular weight of 333.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 71045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).