6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one

C11H13ClN4O — CID 103013456

IUPAC6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCc1cnn(C)c1
InChIInChI=1S/C11H13ClN4O/c1-8-14-10(12)5-11(17)16(8)4-3-9-6-13-15(2)7-9/h5-7H,3-4H2,1-2H3
InChIKeyVNDOYKMCJBLHHA-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.18
Rot. Bonds3

About 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one

6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one (PubChem CID 103013456) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one
PubChem CID103013456
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCc1cnn(C)c1
InChIInChI=1S/C11H13ClN4O/c1-8-14-10(12)5-11(17)16(8)4-3-9-6-13-15(2)7-9/h5-7H,3-4H2,1-2H3
InChIKeyVNDOYKMCJBLHHA-UHFFFAOYSA-N
XLogP1.18
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
6-chloro-3-[3-(dimethylamino)propyl]-2-methylpyrimidin-4-one
CID 114581993
6-chloro-3-(5-hydroxypentyl)-2-methylpyrimidin-4-one
CID 114581824
6-chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
6-chloro-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 114581760
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
CID 114581841
6-chloro-3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylpyrimidin-4-one
CID 114581635
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
6-chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683
4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-methylbutanamide
CID 114581852
6-chloro-2-methyl-3-(2-phenylsulfanylethyl)pyrimidin-4-one
CID 114581831

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one (CID 103013456) is 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCc1cnn(C)c1.
What is the InChIKey of 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one?
The InChIKey is VNDOYKMCJBLHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-8-14-10(12)5-11(17)16(8)4-3-9-6-13-15(2)7-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one?
6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one has a molecular weight of 252.71 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 103013456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).