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

C13H14BrClN4O — CID 114584726

IUPAC3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one
SMILESCc1nn(C)c(Cn2c(C3CC3)nc(Cl)cc2=O)c1Br
InChIInChI=1S/C13H14BrClN4O/c1-7-12(14)9(18(2)17-7)6-19-11(20)5-10(15)16-13(19)8-3-4-8/h5,8H,3-4,6H2,1-2H3
InChIKeyKMUDIMCZWIJKGL-UHFFFAOYSA-N
MW357.64 g/mol
LogP2.63
Rot. Bonds3

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

3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one (PubChem CID 114584726) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one
PubChem CID114584726
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one
SMILESCc1nn(C)c(Cn2c(C3CC3)nc(Cl)cc2=O)c1Br
InChIInChI=1S/C13H14BrClN4O/c1-7-12(14)9(18(2)17-7)6-19-11(20)5-10(15)16-13(19)8-3-4-8/h5,8H,3-4,6H2,1-2H3
InChIKeyKMUDIMCZWIJKGL-UHFFFAOYSA-N
XLogP2.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-cyclopropylpyrimidin-4-one
CID 114584507
6-chloro-2-cyclopropyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-one
CID 114584541
3-[(3-bromo-4-fluorophenyl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one
CID 114584683
6-chloro-2-cyclopropyl-3-(2-hydroxyethyl)pyrimidin-4-one
CID 114584517
6-chloro-2-cyclopropyl-3-(3-methylbutyl)pyrimidin-4-one
CID 114584663
2-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)acetamide
CID 114584626
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680270
6-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-cyclopropylpyrimidin-4-one
CID 114584694
6-chloro-2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114584793
6-chloro-2-cyclopropyl-3-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-one
CID 114584715
3-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 114584749
5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
CID 79355653

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one (CID 114584726) is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one is Cc1nn(C)c(Cn2c(C3CC3)nc(Cl)cc2=O)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one?
The InChIKey is KMUDIMCZWIJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c1-7-12(14)9(18(2)17-7)6-19-11(20)5-10(15)16-13(19)8-3-4-8/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one?
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one has a molecular weight of 357.64 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-chloro-2-cyclopropylpyrimidin-4-one is sourced from PubChem (CID 114584726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).