4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde

C9H12ClN3O3 — CID 106192408

IUPAC4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESCOCC(CO)Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3O3/c1-16-4-6(2-14)13-9-7(3-15)8(10)11-5-12-9/h3,5-6,14H,2,4H2,1H3,(H,11,12,13)
InChIKeyHXOSIAHGWRCOHT-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.36
Rot. Bonds6

About 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 106192408) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID106192408
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESCOCC(CO)Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3O3/c1-16-4-6(2-14)13-9-7(3-15)8(10)11-5-12-9/h3,5-6,14H,2,4H2,1H3,(H,11,12,13)
InChIKeyHXOSIAHGWRCOHT-UHFFFAOYSA-N
XLogP0.36
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[(1-hydroxy-3-methoxypropan-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-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde (CID 106192408) is 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde is COCC(CO)Nc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is HXOSIAHGWRCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-16-4-6(2-14)13-9-7(3-15)8(10)11-5-12-9/h3,5-6,14H,2,4H2,1H3,(H,11,12,13).
What are the key properties of 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 245.67 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106192408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).