4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde

C13H20ClN3O — CID 80732291

IUPAC4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N(C)C(C)CC(C)C)n1
InChIInChI=1S/C13H20ClN3O/c1-8(2)6-9(3)17(5)13-11(7-18)12(14)15-10(4)16-13/h7-9H,6H2,1-5H3
InChIKeyJPTGAHINKMIEKM-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 80732291) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID80732291
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N(C)C(C)CC(C)C)n1
InChIInChI=1S/C13H20ClN3O/c1-8(2)6-9(3)17(5)13-11(7-18)12(14)15-10(4)16-13/h7-9H,6H2,1-5H3
InChIKeyJPTGAHINKMIEKM-UHFFFAOYSA-N
XLogP3.12
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde (CID 80732291) is 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N(C)C(C)CC(C)C)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is JPTGAHINKMIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-8(2)6-9(3)17(5)13-11(7-18)12(14)15-10(4)16-13/h7-9H,6H2,1-5H3.
What are the key properties of 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 269.78 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).