6-benzyl-2-(chloromethyl)pyrimidin-4-amine

C12H12ClN3 — CID 96597403

IUPAC6-benzyl-2-(chloromethyl)pyrimidin-4-amine
SMILESNc1cc(Cc2ccccc2)nc(CCl)n1
InChIInChI=1S/C12H12ClN3/c13-8-12-15-10(7-11(14)16-12)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,14,15,16)
InChIKeyCUXPHFHGTIKLJN-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.39
Rot. Bonds3

About 6-benzyl-2-(chloromethyl)pyrimidin-4-amine

6-benzyl-2-(chloromethyl)pyrimidin-4-amine (PubChem CID 96597403) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 6-benzyl-2-(chloromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-(chloromethyl)pyrimidin-4-amine
PubChem CID96597403
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name6-benzyl-2-(chloromethyl)pyrimidin-4-amine
SMILESNc1cc(Cc2ccccc2)nc(CCl)n1
InChIInChI=1S/C12H12ClN3/c13-8-12-15-10(7-11(14)16-12)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,14,15,16)
InChIKeyCUXPHFHGTIKLJN-UHFFFAOYSA-N
XLogP2.39
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-4-phenylpyridin-2-amine
CID 68980923
6-ethyl-2-(2-phenylethyl)pyrimidin-4-amine
CID 62191554
2-benzyl-6-propan-2-ylpyrimidin-4-amine
CID 62192798
2-benzyl-6-cyclopropylpyrimidin-4-amine
CID 63353479
6-benzyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 46861690
4-benzyl-6-methylpyrimidin-2-amine
CID 45071696
2-(2-benzylsulfanylpropyl)-6-chloropyrimidin-4-amine
CID 57373782
2-(chloromethyl)-6-methylpyrimidin-4-amine
CID 14693651
6-[(4-chlorophenyl)methyl]pyridin-2-amine
CID 151591234
2,4-dibenzylpyrimidine
CID 59375877
4,6-dibenzylpyrimidine
CID 59375742
(2-benzylpyrimidin-4-yl)methanamine
CID 62748253

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(chloromethyl)pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-(chloromethyl)pyrimidin-4-amine (CID 96597403) is 6-benzyl-2-(chloromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-(chloromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-(chloromethyl)pyrimidin-4-amine is Nc1cc(Cc2ccccc2)nc(CCl)n1.
What is the InChIKey of 6-benzyl-2-(chloromethyl)pyrimidin-4-amine?
The InChIKey is CUXPHFHGTIKLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c13-8-12-15-10(7-11(14)16-12)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,14,15,16).
What are the key properties of 6-benzyl-2-(chloromethyl)pyrimidin-4-amine?
6-benzyl-2-(chloromethyl)pyrimidin-4-amine has a molecular weight of 233.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(chloromethyl)pyrimidin-4-amine is sourced from PubChem (CID 96597403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).