N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide

C13H13ClN4O3 — CID 66425736

IUPACN-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(N)cc1
InChIInChI=1S/C13H13ClN4O3/c1-17(9-4-2-8(15)3-5-9)11(19)7-18-6-10(14)12(20)16-13(18)21/h2-6H,7,15H2,1H3,(H,16,20,21)
InChIKeyPQKKVIYRQZUFDO-UHFFFAOYSA-N
MW308.73 g/mol
LogP0.44
Rot. Bonds3

About N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide

N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide (PubChem CID 66425736) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
PubChem CID66425736
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(N)cc1
InChIInChI=1S/C13H13ClN4O3/c1-17(9-4-2-8(15)3-5-9)11(19)7-18-6-10(14)12(20)16-13(18)21/h2-6H,7,15H2,1H3,(H,16,20,21)
InChIKeyPQKKVIYRQZUFDO-UHFFFAOYSA-N
XLogP0.44
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
The IUPAC name of N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide (CID 66425736) is N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide is CN(C(=O)Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
The InChIKey is PQKKVIYRQZUFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-17(9-4-2-8(15)3-5-9)11(19)7-18-6-10(14)12(20)16-13(18)21/h2-6H,7,15H2,1H3,(H,16,20,21).
What are the key properties of N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide has a molecular weight of 308.73 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide is sourced from PubChem (CID 66425736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).