6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one

C15H15ClN4O — CID 114581998

IUPAC6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one
SMILESCCn1nc(Cn2c(C)nc(Cl)cc2=O)c2ccccc21
InChIInChI=1S/C15H15ClN4O/c1-3-20-13-7-5-4-6-11(13)12(18-20)9-19-10(2)17-14(16)8-15(19)21/h4-8H,3,9H2,1-2H3
InChIKeyZQSHTKIXZKXELH-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.62
Rot. Bonds3

About 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one

6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one (PubChem CID 114581998) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one
PubChem CID114581998
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one
SMILESCCn1nc(Cn2c(C)nc(Cl)cc2=O)c2ccccc21
InChIInChI=1S/C15H15ClN4O/c1-3-20-13-7-5-4-6-11(13)12(18-20)9-19-10(2)17-14(16)8-15(19)21/h4-8H,3,9H2,1-2H3
InChIKeyZQSHTKIXZKXELH-UHFFFAOYSA-N
XLogP2.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581952
6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
CID 114581841
6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one
CID 114581831
6-chloro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpyrimidin-4-one
CID 114581943
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-methylpyrimidin-4-one
CID 114857657
6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
CID 114582003
4-[(1-ethylindazol-3-yl)methyl-methylamino]cyclohexan-1-one
CID 79118847
4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
CID 114581834
3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581792
1-(1,3-dimethylpyrazol-4-yl)-2-(1-ethylindazol-3-yl)ethanone
CID 102802810

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one (CID 114581998) is 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one is CCn1nc(Cn2c(C)nc(Cl)cc2=O)c2ccccc21.
What is the InChIKey of 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is ZQSHTKIXZKXELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-3-20-13-7-5-4-6-11(13)12(18-20)9-19-10(2)17-14(16)8-15(19)21/h4-8H,3,9H2,1-2H3.
What are the key properties of 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 302.77 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1-ethylindazol-3-yl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).