5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine

C14H15ClN2O3 — CID 18674993

IUPAC5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(-c2ncncc2CCl)cc(OC)c1OC
InChIInChI=1S/C14H15ClN2O3/c1-18-11-4-9(5-12(19-2)14(11)20-3)13-10(6-15)7-16-8-17-13/h4-5,7-8H,6H2,1-3H3
InChIKeyYXFOYYHPDMJAEV-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.91
Rot. Bonds5

About 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine

5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine (PubChem CID 18674993) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
PubChem CID18674993
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(-c2ncncc2CCl)cc(OC)c1OC
InChIInChI=1S/C14H15ClN2O3/c1-18-11-4-9(5-12(19-2)14(11)20-3)13-10(6-15)7-16-8-17-13/h4-5,7-8H,6H2,1-3H3
InChIKeyYXFOYYHPDMJAEV-UHFFFAOYSA-N
XLogP2.91
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine (CID 18674993) is 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine is COc1cc(-c2ncncc2CCl)cc(OC)c1OC.
What is the InChIKey of 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The InChIKey is YXFOYYHPDMJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-18-11-4-9(5-12(19-2)14(11)20-3)13-10(6-15)7-16-8-17-13/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine?
5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine has a molecular weight of 294.74 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine is sourced from PubChem (CID 18674993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).