5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine

C12H17ClN2O — CID 65334304

IUPAC5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine
SMILESCc1nc(C2CCOCC2)ncc1C(C)Cl
InChIInChI=1S/C12H17ClN2O/c1-8(13)11-7-14-12(15-9(11)2)10-3-5-16-6-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyMNBGSMUUDGCCDZ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.98
Rot. Bonds2

About 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine

5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine (PubChem CID 65334304) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine
PubChem CID65334304
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine
SMILESCc1nc(C2CCOCC2)ncc1C(C)Cl
InChIInChI=1S/C12H17ClN2O/c1-8(13)11-7-14-12(15-9(11)2)10-3-5-16-6-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyMNBGSMUUDGCCDZ-UHFFFAOYSA-N
XLogP2.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.98
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-(oxan-4-yl)pyrimidine?
The IUPAC name of 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine (CID 65334304) is 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine is Cc1nc(C2CCOCC2)ncc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine?
The InChIKey is MNBGSMUUDGCCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(13)11-7-14-12(15-9(11)2)10-3-5-16-6-4-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine?
5-(1-chloroethyl)-4-methyl-2-(oxan-4-yl)pyrimidine has a molecular weight of 240.73 g/mol, XLogP of 2.98, 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-(oxan-4-yl)pyrimidine is sourced from PubChem (CID 65334304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).