5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine

C13H11Cl3N2 — CID 114015741

IUPAC5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine
SMILESCc1nc(-c2cc(Cl)cc(Cl)c2)ncc1C(C)Cl
InChIInChI=1S/C13H11Cl3N2/c1-7(14)12-6-17-13(18-8(12)2)9-3-10(15)5-11(16)4-9/h3-7H,1-2H3
InChIKeyQPUPGLAVKWBDOC-UHFFFAOYSA-N
MW301.60 g/mol
LogP5.06
Rot. Bonds2

About 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine

5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine (PubChem CID 114015741) has the molecular formula C13H11Cl3N2 and a molecular weight of 301.60 g/mol. Its IUPAC name is 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine
PubChem CID114015741
Molecular FormulaC13H11Cl3N2
Molecular Weight301.60 g/mol
Exact Mass300.00
IUPAC Name5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine
SMILESCc1nc(-c2cc(Cl)cc(Cl)c2)ncc1C(C)Cl
InChIInChI=1S/C13H11Cl3N2/c1-7(14)12-6-17-13(18-8(12)2)9-3-10(15)5-11(16)4-9/h3-7H,1-2H3
InChIKeyQPUPGLAVKWBDOC-UHFFFAOYSA-N
XLogP5.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
CID 62771213
5-(1-chloroethyl)-4-methyl-2-pyridin-3-ylpyrimidine
CID 62771047
4-chloro-2-(3,5-dichlorophenyl)-5-iodopyrimidine
CID 66313466
1-[2-(3-chloro-4-fluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 55182363
(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine
CID 103431927
5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 62771216
(1R)-1-[2-(3,5-dichloro-2-pyridinyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431234
(1S)-1-[2-(5-chloro-2-pyridinyl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431993
2-(3,5-dichlorophenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
CID 114015723
4-methyl-5-propan-2-yl-2-pyridin-4-ylpyrimidine
CID 130210346
(1R)-1-[2-(4-fluoro-3-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 94587725
5-(1-chloroethyl)-4-methyl-2-(2-methylcyclopropyl)pyrimidine
CID 65419793

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine?
The IUPAC name of 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine (CID 114015741) is 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine is Cc1nc(-c2cc(Cl)cc(Cl)c2)ncc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine?
The InChIKey is QPUPGLAVKWBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2/c1-7(14)12-6-17-13(18-8(12)2)9-3-10(15)5-11(16)4-9/h3-7H,1-2H3.
What are the key properties of 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine?
5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine has a molecular weight of 301.60 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-2-(3,5-dichlorophenyl)-4-methylpyrimidine is sourced from PubChem (CID 114015741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).