5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine

C12H12ClN3 — CID 62771047

IUPAC5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine
SMILESCc1nc(-c2cccnc2)ncc1C(C)Cl
InChIInChI=1S/C12H12ClN3/c1-8(13)11-7-15-12(16-9(11)2)10-4-3-5-14-6-10/h3-8H,1-2H3
InChIKeyRDXRWHBANVDKST-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.15
Rot. Bonds2

About 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine

5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine (PubChem CID 62771047) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine
PubChem CID62771047
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine
SMILESCc1nc(-c2cccnc2)ncc1C(C)Cl
InChIInChI=1S/C12H12ClN3/c1-8(13)11-7-15-12(16-9(11)2)10-4-3-5-14-6-10/h3-8H,1-2H3
InChIKeyRDXRWHBANVDKST-UHFFFAOYSA-N
XLogP3.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine?
The IUPAC name of 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine (CID 62771047) is 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine is Cc1nc(-c2cccnc2)ncc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine?
The InChIKey is RDXRWHBANVDKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-8(13)11-7-15-12(16-9(11)2)10-4-3-5-14-6-10/h3-8H,1-2H3.
What are the key properties of 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine?
5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine has a molecular weight of 233.70 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 62771047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).