4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one

C11H9ClN2O2 — CID 136769438

IUPAC4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1cc(-c2cc(=O)[nH]cn2)ccc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-10-4-7(2-3-8(10)12)9-5-11(15)14-6-13-9/h2-6H,1H3,(H,13,14,15)
InChIKeyBAKHPCWYDNRXOA-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.10
Rot. Bonds2

About 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one

4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136769438) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136769438
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1cc(-c2cc(=O)[nH]cn2)ccc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-10-4-7(2-3-8(10)12)9-5-11(15)14-6-13-9/h2-6H,1H3,(H,13,14,15)
InChIKeyBAKHPCWYDNRXOA-UHFFFAOYSA-N
XLogP2.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769429
4-(4-chloro-3-methoxyphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136769434
1,3-dichloro-5-(4-chloro-3-methoxyphenyl)benzene
CID 118811160
4-[(2-chloro-6-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136782374
4-[3-chloro-4-(furan-2-yl)phenyl]-1H-pyrimidin-6-one
CID 137245690
2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
CID 90110510
4-(2,3-dichlorophenyl)-1H-pyrimidin-6-one
CID 136691812
4-chloro-6-(4-chloro-3-methoxyphenyl)-2-ethylpyrimidine
CID 80935506
3-(4-chloro-3-methoxyphenyl)-5-methylpyridin-2-amine
CID 79700423
3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one
CID 107382719
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90109319

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one (CID 136769438) is 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one is COc1cc(-c2cc(=O)[nH]cn2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is BAKHPCWYDNRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-16-10-4-7(2-3-8(10)12)9-5-11(15)14-6-13-9/h2-6H,1H3,(H,13,14,15).
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 236.66 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136769438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).