4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide

C13H12ClN3O2 — CID 114581834

IUPAC4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
SMILESCc1nc(Cl)cc(=O)n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H12ClN3O2/c1-8-16-11(14)6-12(18)17(8)7-9-2-4-10(5-3-9)13(15)19/h2-6H,7H2,1H3,(H2,15,19)
InChIKeyBXKAOQYCLLELFC-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.35
Rot. Bonds3

About 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide

4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide (PubChem CID 114581834) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
PubChem CID114581834
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
SMILESCc1nc(Cl)cc(=O)n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H12ClN3O2/c1-8-16-11(14)6-12(18)17(8)7-9-2-4-10(5-3-9)13(15)19/h2-6H,7H2,1H3,(H2,15,19)
InChIKeyBXKAOQYCLLELFC-UHFFFAOYSA-N
XLogP1.35
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide?
The IUPAC name of 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide (CID 114581834) is 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide.
What is the SMILES notation for 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide?
The canonical SMILES for 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide is Cc1nc(Cl)cc(=O)n1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide?
The InChIKey is BXKAOQYCLLELFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-16-11(14)6-12(18)17(8)7-9-2-4-10(5-3-9)13(15)19/h2-6H,7H2,1H3,(H2,15,19).
What are the key properties of 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide?
4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide has a molecular weight of 277.71 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide is sourced from PubChem (CID 114581834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).