4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine

C14H16ClN3O — CID 114220031

IUPAC4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine
SMILESCOc1cccc(N(C)c2nc(C)cc(CCl)n2)c1
InChIInChI=1S/C14H16ClN3O/c1-10-7-11(9-15)17-14(16-10)18(2)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
InChIKeyKAALKUIKKUEICS-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.30
Rot. Bonds4

About 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine

4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine (PubChem CID 114220031) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine
PubChem CID114220031
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine
SMILESCOc1cccc(N(C)c2nc(C)cc(CCl)n2)c1
InChIInChI=1S/C14H16ClN3O/c1-10-7-11(9-15)17-14(16-10)18(2)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
InChIKeyKAALKUIKKUEICS-UHFFFAOYSA-N
XLogP3.30
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine (CID 114220031) is 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine is COc1cccc(N(C)c2nc(C)cc(CCl)n2)c1.
What is the InChIKey of 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine?
The InChIKey is KAALKUIKKUEICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-7-11(9-15)17-14(16-10)18(2)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine?
4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine has a molecular weight of 277.76 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3-methoxyphenyl)-N,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 114220031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).