2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one

C14H12ClFN2O — CID 68805832

IUPAC2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C14H12ClFN2O/c15-10-3-4-12(16)9(5-10)6-13-17-7-11(8-1-2-8)14(19)18-13/h3-5,7-8H,1-2,6H2,(H,17,18,19)
InChIKeyZGSSDKCQXKQGCI-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.03
Rot. Bonds3

About 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one

2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 68805832) has the molecular formula C14H12ClFN2O and a molecular weight of 278.71 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one
PubChem CID68805832
Molecular FormulaC14H12ClFN2O
Molecular Weight278.71 g/mol
Exact Mass278.06
IUPAC Name2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C14H12ClFN2O/c15-10-3-4-12(16)9(5-10)6-13-17-7-11(8-1-2-8)14(19)18-13/h3-5,7-8H,1-2,6H2,(H,17,18,19)
InChIKeyZGSSDKCQXKQGCI-UHFFFAOYSA-N
XLogP3.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one (CID 68805832) is 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one is O=c1[nH]c(Cc2cc(Cl)ccc2F)ncc1C1CC1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is ZGSSDKCQXKQGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O/c15-10-3-4-12(16)9(5-10)6-13-17-7-11(8-1-2-8)14(19)18-13/h3-5,7-8H,1-2,6H2,(H,17,18,19).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one?
2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 278.71 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 68805832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).