4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine

C13H12ClN3 — CID 89422021

IUPAC4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine
SMILESClc1cc(-c2ccncn2)ccc1CN1CC1
InChIInChI=1S/C13H12ClN3/c14-12-7-10(13-3-4-15-9-16-13)1-2-11(12)8-17-5-6-17/h1-4,7,9H,5-6,8H2
InChIKeyWGWUKXMDCOWEFC-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.61
Rot. Bonds3

About 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine

4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine (PubChem CID 89422021) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine
PubChem CID89422021
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine
SMILESClc1cc(-c2ccncn2)ccc1CN1CC1
InChIInChI=1S/C13H12ClN3/c14-12-7-10(13-3-4-15-9-16-13)1-2-11(12)8-17-5-6-17/h1-4,7,9H,5-6,8H2
InChIKeyWGWUKXMDCOWEFC-UHFFFAOYSA-N
XLogP2.61
TPSA28.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
CID 117445201
4-(3-chloro-4-methylsulfonylphenyl)pyrimidine
CID 71282748
4-(3-chloro-4-cyclopentyloxyphenyl)pyrimidine
CID 71282704
N-[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-N-methylpyrimidin-4-amine
CID 171998300
1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 45366948
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
CID 156641365
5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine
CID 117445270
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
4-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 58273412
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine?
The IUPAC name of 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine (CID 89422021) is 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine.
What is the SMILES notation for 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine?
The canonical SMILES for 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine is Clc1cc(-c2ccncn2)ccc1CN1CC1.
What is the InChIKey of 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine?
The InChIKey is WGWUKXMDCOWEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-12-7-10(13-3-4-15-9-16-13)1-2-11(12)8-17-5-6-17/h1-4,7,9H,5-6,8H2.
What are the key properties of 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine?
4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine has a molecular weight of 245.71 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aziridin-1-ylmethyl)-3-chlorophenyl]pyrimidine is sourced from PubChem (CID 89422021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).