N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide

C14H15BrN4O2 — CID 66311085

IUPACN-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide
SMILESCc1ncn(CC(=O)N(C)c2ccc(N)cc2)c(=O)c1Br
InChIInChI=1S/C14H15BrN4O2/c1-9-13(15)14(21)19(8-17-9)7-12(20)18(2)11-5-3-10(16)4-6-11/h3-6,8H,7,16H2,1-2H3
InChIKeyZLPWDYXXVKQVKS-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.56
Rot. Bonds3

About N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide

N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide (PubChem CID 66311085) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide
PubChem CID66311085
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC NameN-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide
SMILESCc1ncn(CC(=O)N(C)c2ccc(N)cc2)c(=O)c1Br
InChIInChI=1S/C14H15BrN4O2/c1-9-13(15)14(21)19(8-17-9)7-12(20)18(2)11-5-3-10(16)4-6-11/h3-6,8H,7,16H2,1-2H3
InChIKeyZLPWDYXXVKQVKS-UHFFFAOYSA-N
XLogP1.56
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide?
The IUPAC name of N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide (CID 66311085) is N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide is Cc1ncn(CC(=O)N(C)c2ccc(N)cc2)c(=O)c1Br.
What is the InChIKey of N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide?
The InChIKey is ZLPWDYXXVKQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-9-13(15)14(21)19(8-17-9)7-12(20)18(2)11-5-3-10(16)4-6-11/h3-6,8H,7,16H2,1-2H3.
What are the key properties of N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide?
N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide has a molecular weight of 351.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylacetamide is sourced from PubChem (CID 66311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).