5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine

C14H14ClN3O2 — CID 62771216

IUPAC5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(C(C)Cl)c(C)n1
InChIInChI=1S/C14H14ClN3O2/c1-8-4-5-11(18(19)20)6-12(8)14-16-7-13(9(2)15)10(3)17-14/h4-7,9H,1-3H3
InChIKeyICAMNMHCKKLXDV-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.97
Rot. Bonds3

About 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine

5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine (PubChem CID 62771216) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
PubChem CID62771216
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(C(C)Cl)c(C)n1
InChIInChI=1S/C14H14ClN3O2/c1-8-4-5-11(18(19)20)6-12(8)14-16-7-13(9(2)15)10(3)17-14/h4-7,9H,1-3H3
InChIKeyICAMNMHCKKLXDV-UHFFFAOYSA-N
XLogP3.97
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine?
The IUPAC name of 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine (CID 62771216) is 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine is Cc1ccc([N+](=O)[O-])cc1-c1ncc(C(C)Cl)c(C)n1.
What is the InChIKey of 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine?
The InChIKey is ICAMNMHCKKLXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-4-5-11(18(19)20)6-12(8)14-16-7-13(9(2)15)10(3)17-14/h4-7,9H,1-3H3.
What are the key properties of 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine?
5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine has a molecular weight of 291.74 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine is sourced from PubChem (CID 62771216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).