4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde

C14H21ClN4O — CID 80733170

IUPAC4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCN(CC(C)C)CC2)n1
InChIInChI=1S/C14H21ClN4O/c1-10(2)8-18-4-6-19(7-5-18)14-12(9-20)13(15)16-11(3)17-14/h9-10H,4-8H2,1-3H3
InChIKeyHDLWYTZXFWZWTR-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 80733170) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID80733170
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCN(CC(C)C)CC2)n1
InChIInChI=1S/C14H21ClN4O/c1-10(2)8-18-4-6-19(7-5-18)14-12(9-20)13(15)16-11(3)17-14/h9-10H,4-8H2,1-3H3
InChIKeyHDLWYTZXFWZWTR-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]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-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde (CID 80733170) is 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N2CCN(CC(C)C)CC2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is HDLWYTZXFWZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-10(2)8-18-4-6-19(7-5-18)14-12(9-20)13(15)16-11(3)17-14/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 296.80 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80733170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).