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

C15H17ClN2O2 — CID 62771213

IUPAC5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
SMILESCOc1ccc(-c2ncc(C(C)Cl)c(C)n2)cc1OC
InChIInChI=1S/C15H17ClN2O2/c1-9(16)12-8-17-15(18-10(12)2)11-5-6-13(19-3)14(7-11)20-4/h5-9H,1-4H3
InChIKeyLUHKZZUHNORFTG-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.77
Rot. Bonds4

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

5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine (PubChem CID 62771213) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
PubChem CID62771213
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
SMILESCOc1ccc(-c2ncc(C(C)Cl)c(C)n2)cc1OC
InChIInChI=1S/C15H17ClN2O2/c1-9(16)12-8-17-15(18-10(12)2)11-5-6-13(19-3)14(7-11)20-4/h5-9H,1-4H3
InChIKeyLUHKZZUHNORFTG-UHFFFAOYSA-N
XLogP3.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-(3,4-dimethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431547
(1R)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951244
(1S)-1-[2-(3-bromo-4-methoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106951245
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283
4-chloro-2-[3-(difluoromethoxy)-4-methoxyphenyl]-5,6-dimethylpyrimidine
CID 60996659
2-(3,4-dimethoxyphenyl)-5-ethyl-6-methylpyrimidin-4-amine
CID 62191896
4-chloro-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine
CID 43557828
4-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine
CID 63867126
(1R)-1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanamine
CID 106793249
4-[5-[(1S)-1-hydroxyethyl]-4-methylpyrimidin-2-yl]benzene-1,2-diol
CID 136938643
1-[2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]propan-2-amine
CID 62745743
(1S)-1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 106793259

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine?
The IUPAC name of 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine (CID 62771213) is 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine is COc1ccc(-c2ncc(C(C)Cl)c(C)n2)cc1OC.
What is the InChIKey of 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine?
The InChIKey is LUHKZZUHNORFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-9(16)12-8-17-15(18-10(12)2)11-5-6-13(19-3)14(7-11)20-4/h5-9H,1-4H3.
What are the key properties of 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine?
5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine has a molecular weight of 292.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine is sourced from PubChem (CID 62771213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).