2-chloro-3-methyl-4H-pyrimidine

C5H7ClN2 — CID 54163804

IUPAC2-chloro-3-methyl-4H-pyrimidine
SMILESCN1CC=CN=C1Cl
InChIInChI=1S/C5H7ClN2/c1-8-4-2-3-7-5(8)6/h2-3H,4H2,1H3
InChIKeyOQGGEUTUIPPFDI-UHFFFAOYSA-N
MW130.58 g/mol
LogP1.04
Rot. Bonds

About 2-chloro-3-methyl-4H-pyrimidine

2-chloro-3-methyl-4H-pyrimidine (PubChem CID 54163804) has the molecular formula C5H7ClN2 and a molecular weight of 130.58 g/mol. Its IUPAC name is 2-chloro-3-methyl-4H-pyrimidine.

Molecular Properties

Compound Name2-chloro-3-methyl-4H-pyrimidine
PubChem CID54163804
Molecular FormulaC5H7ClN2
Molecular Weight130.58 g/mol
Exact Mass130.03
IUPAC Name2-chloro-3-methyl-4H-pyrimidine
SMILESCN1CC=CN=C1Cl
InChIInChI=1S/C5H7ClN2/c1-8-4-2-3-7-5(8)6/h2-3H,4H2,1H3
InChIKeyOQGGEUTUIPPFDI-UHFFFAOYSA-N
XLogP1.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.58
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4H-pyrimidine?
The IUPAC name of 2-chloro-3-methyl-4H-pyrimidine (CID 54163804) is 2-chloro-3-methyl-4H-pyrimidine.
What is the SMILES notation for 2-chloro-3-methyl-4H-pyrimidine?
The canonical SMILES for 2-chloro-3-methyl-4H-pyrimidine is CN1CC=CN=C1Cl.
What is the InChIKey of 2-chloro-3-methyl-4H-pyrimidine?
The InChIKey is OQGGEUTUIPPFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2/c1-8-4-2-3-7-5(8)6/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-3-methyl-4H-pyrimidine?
2-chloro-3-methyl-4H-pyrimidine has a molecular weight of 130.58 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4H-pyrimidine is sourced from PubChem (CID 54163804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).