3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C14H12ClFN2O — CID 99827301

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C14H12ClFN2O/c15-11-6-9(4-5-12(11)16)7-18-8-17-13-3-1-2-10(13)14(18)19/h4-6,8H,1-3,7H2
InChIKeyWKIVXSWCIWBMSX-UHFFFAOYSA-N
MW278.71 g/mol
LogP2.57
Rot. Bonds2

About 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 99827301) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID99827301
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C14H12ClFN2O/c15-11-6-9(4-5-12(11)16)7-18-8-17-13-3-1-2-10(13)14(18)19/h4-6,8H,1-3,7H2
InChIKeyWKIVXSWCIWBMSX-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 99827301) is 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is O=c1c2c(ncn1Cc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is WKIVXSWCIWBMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c15-11-6-9(4-5-12(11)16)7-18-8-17-13-3-1-2-10(13)14(18)19/h4-6,8H,1-3,7H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 278.71 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 99827301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).