2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde

C13H13ClN4O — CID 1475150

IUPAC2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde
SMILESCN(Cc1ccccc1)c1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C13H13ClN4O/c1-18(7-9-5-3-2-4-6-9)12-10(8-19)11(14)16-13(15)17-12/h2-6,8H,7H2,1H3,(H2,15,16,17)
InChIKeyHGFDFNJDAKPAFL-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.16
Rot. Bonds4

About 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde

2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde (PubChem CID 1475150) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde
PubChem CID1475150
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde
SMILESCN(Cc1ccccc1)c1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C13H13ClN4O/c1-18(7-9-5-3-2-4-6-9)12-10(8-19)11(14)16-13(15)17-12/h2-6,8H,7H2,1H3,(H2,15,16,17)
InChIKeyHGFDFNJDAKPAFL-UHFFFAOYSA-N
XLogP2.16
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde (CID 1475150) is 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde is CN(Cc1ccccc1)c1nc(N)nc(Cl)c1C=O.
What is the InChIKey of 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is HGFDFNJDAKPAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-18(7-9-5-3-2-4-6-9)12-10(8-19)11(14)16-13(15)17-12/h2-6,8H,7H2,1H3,(H2,15,16,17).
What are the key properties of 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde?
2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 276.73 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[benzyl(methyl)amino]-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 1475150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).