4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine

C13H13ClN2O2 — CID 103399713

IUPAC4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine
SMILESCOc1cc(OC)cc(-c2nccc(CCl)n2)c1
InChIInChI=1S/C13H13ClN2O2/c1-17-11-5-9(6-12(7-11)18-2)13-15-4-3-10(8-14)16-13/h3-7H,8H2,1-2H3
InChIKeyVYWJICZIHXVHOA-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.90
Rot. Bonds4

About 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine

4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine (PubChem CID 103399713) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine
PubChem CID103399713
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine
SMILESCOc1cc(OC)cc(-c2nccc(CCl)n2)c1
InChIInChI=1S/C13H13ClN2O2/c1-17-11-5-9(6-12(7-11)18-2)13-15-4-3-10(8-14)16-13/h3-7H,8H2,1-2H3
InChIKeyVYWJICZIHXVHOA-UHFFFAOYSA-N
XLogP2.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.90
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

1-[2-(3,5-dimethoxyphenyl)pyrimidin-4-yl]propan-2-amine
CID 103399718
N-[[2-(3,5-dimethoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 103399695
4-(chloromethyl)-2-(3-chlorophenyl)pyrimidine
CID 62747062
1-[2-(3-methoxyphenyl)pyrimidin-4-yl]-N-methylmethanamine
CID 62748257
N-[[2-(4-methoxyphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 46785129
4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine
CID 55114193
N-[[2-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62747200
4-(chloromethyl)-2-(2-methylphenyl)pyrimidine
CID 62747241
1-[2-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-N-methylmethanamine
CID 62748617
[2-(3,5-dichlorophenyl)pyrimidin-4-yl]methanol
CID 107918136
4-(chloromethyl)-N,N-dimethylpyrimidin-2-amine
CID 62747252
5-bromo-4,6-dichloro-2-(3,5-dimethoxyphenyl)pyrimidine
CID 66313968

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine (CID 103399713) is 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine is COc1cc(OC)cc(-c2nccc(CCl)n2)c1.
What is the InChIKey of 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine?
The InChIKey is VYWJICZIHXVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-17-11-5-9(6-12(7-11)18-2)13-15-4-3-10(8-14)16-13/h3-7H,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine?
4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine has a molecular weight of 264.71 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3,5-dimethoxyphenyl)pyrimidine is sourced from PubChem (CID 103399713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).