4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one

C13H13ClFN3O — CID 136975453

IUPAC4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCc2ccc(F)c(Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C13H13ClFN3O/c1-2-11-17-12(6-13(19)18-11)16-7-8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H2,16,17,18,19)
InChIKeyVUTVRXXBVDMOKG-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.74
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one

4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136975453) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136975453
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCc2ccc(F)c(Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C13H13ClFN3O/c1-2-11-17-12(6-13(19)18-11)16-7-8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H2,16,17,18,19)
InChIKeyVUTVRXXBVDMOKG-UHFFFAOYSA-N
XLogP2.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)phenyl]methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136972721
4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
CID 80934899
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-2-propylpyrimidin-4-amine
CID 80939443
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 81143259
2-ethyl-4-[(3-ethyl-2-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136976617
4-(2,2-dimethylbutylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136768848
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562561
4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976445
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958484
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
CID 62533114

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one (CID 136975453) is 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NCc2ccc(F)c(Cl)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is VUTVRXXBVDMOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-2-11-17-12(6-13(19)18-11)16-7-8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 281.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136975453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).