4-(chloromethyl)pyrimidin-2-amine

C5H6ClN3 — CID 20557938

IUPAC4-(chloromethyl)pyrimidin-2-amine
SMILESNc1nccc(CCl)n1
InChIInChI=1S/C5H6ClN3/c6-3-4-1-2-8-5(7)9-4/h1-2H,3H2,(H2,7,8,9)
InChIKeyPVXDKHCFTCLPOC-UHFFFAOYSA-N
MW143.58 g/mol
LogP0.80
Rot. Bonds1

About 4-(chloromethyl)pyrimidin-2-amine

4-(chloromethyl)pyrimidin-2-amine (PubChem CID 20557938) has the molecular formula C5H6ClN3 and a molecular weight of 143.58 g/mol. Its IUPAC name is 4-(chloromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(chloromethyl)pyrimidin-2-amine
PubChem CID20557938
Molecular FormulaC5H6ClN3
Molecular Weight143.58 g/mol
Exact Mass143.03
IUPAC Name4-(chloromethyl)pyrimidin-2-amine
SMILESNc1nccc(CCl)n1
InChIInChI=1S/C5H6ClN3/c6-3-4-1-2-8-5(7)9-4/h1-2H,3H2,(H2,7,8,9)
InChIKeyPVXDKHCFTCLPOC-UHFFFAOYSA-N
XLogP0.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.58
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(chloromethyl)pyrimidin-2-amine (CID 20557938) is 4-(chloromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(chloromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(chloromethyl)pyrimidin-2-amine is Nc1nccc(CCl)n1.
What is the InChIKey of 4-(chloromethyl)pyrimidin-2-amine?
The InChIKey is PVXDKHCFTCLPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3/c6-3-4-1-2-8-5(7)9-4/h1-2H,3H2,(H2,7,8,9).
What are the key properties of 4-(chloromethyl)pyrimidin-2-amine?
4-(chloromethyl)pyrimidin-2-amine has a molecular weight of 143.58 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)pyrimidin-2-amine is sourced from PubChem (CID 20557938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).