4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde

C12H18ClN3OS — CID 80726101

IUPAC4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde
SMILESCCN(CC)CCSc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C12H18ClN3OS/c1-4-16(5-2)6-7-18-12-10(8-17)11(13)14-9(3)15-12/h8H,4-7H2,1-3H3
InChIKeyLPDZNNODGPIKIE-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.68
Rot. Bonds7

About 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80726101) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80726101
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde
SMILESCCN(CC)CCSc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C12H18ClN3OS/c1-4-16(5-2)6-7-18-12-10(8-17)11(13)14-9(3)15-12/h8H,4-7H2,1-3H3
InChIKeyLPDZNNODGPIKIE-UHFFFAOYSA-N
XLogP2.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-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-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde (CID 80726101) is 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde is CCN(CC)CCSc1nc(C)nc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is LPDZNNODGPIKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-4-16(5-2)6-7-18-12-10(8-17)11(13)14-9(3)15-12/h8H,4-7H2,1-3H3.
What are the key properties of 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 287.82 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(diethylamino)ethylsulfanyl]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).