N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide

C15H12ClN3O3 — CID 86100698

IUPACN-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide
SMILESCC(=O)N(C(=O)c1ccc(C=O)cc1C)c1ncc(Cl)cn1
InChIInChI=1S/C15H12ClN3O3/c1-9-5-11(8-20)3-4-13(9)14(22)19(10(2)21)15-17-6-12(16)7-18-15/h3-8H,1-2H3
InChIKeyPOLDCFVSAJTUQL-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.44
Rot. Bonds3

About N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide

N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide (PubChem CID 86100698) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide.

Molecular Properties

Compound NameN-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide
PubChem CID86100698
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC NameN-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide
SMILESCC(=O)N(C(=O)c1ccc(C=O)cc1C)c1ncc(Cl)cn1
InChIInChI=1S/C15H12ClN3O3/c1-9-5-11(8-20)3-4-13(9)14(22)19(10(2)21)15-17-6-12(16)7-18-15/h3-8H,1-2H3
InChIKeyPOLDCFVSAJTUQL-UHFFFAOYSA-N
XLogP2.44
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-N-(5-chloropyrimidin-2-yl)-2-methyl-4-(nitrosomethyl)benzamide
CID 91522401
3-methyl-4-prop-1-en-2-ylbenzaldehyde
CID 165138521
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
4-(1-chloro-2-oxopropyl)-3-methylbenzaldehyde
CID 118807338
4-acetyl-3-bromobenzaldehyde
CID 170904389
4-[(5-chloro-3-pyridinyl)oxy]-3-methylbenzaldehyde
CID 64601191
6-(4-chloro-2,6-dimethylphenoxy)pyridine-3-carbaldehyde
CID 80632849
N-(5-chloropyrimidin-2-yl)-N-methylcarbamoyl chloride
CID 165437940
4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
CID 71336306
4-chloroquinoline-7-carbaldehyde;methanol
CID 166488648
CID 142080212
CID 142080212
4-acetyl-3-methoxybenzaldehyde
CID 14123550

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide?
The IUPAC name of N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide (CID 86100698) is N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide.
What is the SMILES notation for N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide?
The canonical SMILES for N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide is CC(=O)N(C(=O)c1ccc(C=O)cc1C)c1ncc(Cl)cn1.
What is the InChIKey of N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide?
The InChIKey is POLDCFVSAJTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-9-5-11(8-20)3-4-13(9)14(22)19(10(2)21)15-17-6-12(16)7-18-15/h3-8H,1-2H3.
What are the key properties of N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide?
N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide has a molecular weight of 317.73 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(5-chloropyrimidin-2-yl)-4-formyl-2-methylbenzamide is sourced from PubChem (CID 86100698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).