6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one

C13H14Cl2N4O — CID 114584659

IUPAC6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1Cn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C13H14Cl2N4O/c1-7-9(12(15)18(2)17-7)6-19-11(20)5-10(14)16-13(19)8-3-4-8/h5,8H,3-4,6H2,1-2H3
InChIKeyCXCVDCSRJBBIOG-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.52
Rot. Bonds3

About 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one

6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one (PubChem CID 114584659) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one
PubChem CID114584659
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1Cn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C13H14Cl2N4O/c1-7-9(12(15)18(2)17-7)6-19-11(20)5-10(14)16-13(19)8-3-4-8/h5,8H,3-4,6H2,1-2H3
InChIKeyCXCVDCSRJBBIOG-UHFFFAOYSA-N
XLogP2.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one (CID 114584659) is 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one is Cc1nn(C)c(Cl)c1Cn1c(C2CC2)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one?
The InChIKey is CXCVDCSRJBBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-7-9(12(15)18(2)17-7)6-19-11(20)5-10(14)16-13(19)8-3-4-8/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one?
6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one has a molecular weight of 313.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-cyclopropylpyrimidin-4-one is sourced from PubChem (CID 114584659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).