1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one

C13H12ClN3O — CID 159435212

IUPAC1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Nc2ccnc(Cl)n2)cc1
InChIInChI=1S/C13H12ClN3O/c1-9(18)8-10-2-4-11(5-3-10)16-12-6-7-15-13(14)17-12/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyLRMLVVSOJKXSIQ-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.01
Rot. Bonds4

About 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one

1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one (PubChem CID 159435212) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
PubChem CID159435212
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Nc2ccnc(Cl)n2)cc1
InChIInChI=1S/C13H12ClN3O/c1-9(18)8-10-2-4-11(5-3-10)16-12-6-7-15-13(14)17-12/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyLRMLVVSOJKXSIQ-UHFFFAOYSA-N
XLogP3.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
2-chloro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 60727037
2-chloro-N-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 62336213
5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 142717352
5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid
CID 174708673
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848
N-(2-chloropyrimidin-4-yl)-2-[4-(4-fluorophenoxy)phenyl]acetamide
CID 19423455
methyl 2-[4-[(2-chloropyrimidin-4-yl)methylamino]phenyl]acetate
CID 118514138
N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine
CID 65029159
2-chloro-N-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-amine
CID 170312573
2-chloro-N-(4-fluoro-3-methylphenyl)pyrimidin-4-amine
CID 59828373
N-[4-[[4-(3,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one?
The IUPAC name of 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one (CID 159435212) is 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one is CC(=O)Cc1ccc(Nc2ccnc(Cl)n2)cc1.
What is the InChIKey of 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one?
The InChIKey is LRMLVVSOJKXSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9(18)8-10-2-4-11(5-3-10)16-12-6-7-15-13(14)17-12/h2-7H,8H2,1H3,(H,15,16,17).
What are the key properties of 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one?
1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one has a molecular weight of 261.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one is sourced from PubChem (CID 159435212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).