N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine

C13H14ClN3O — CID 66324701

IUPACN-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine
SMILESCOc1ncnc(Nc2cccc(CCl)c2)c1C
InChIInChI=1S/C13H14ClN3O/c1-9-12(15-8-16-13(9)18-2)17-11-5-3-4-10(6-11)7-14/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyGLAGFZCJLCVBEY-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.28
Rot. Bonds4

About N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine

N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine (PubChem CID 66324701) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine
PubChem CID66324701
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine
SMILESCOc1ncnc(Nc2cccc(CCl)c2)c1C
InChIInChI=1S/C13H14ClN3O/c1-9-12(15-8-16-13(9)18-2)17-11-5-3-4-10(6-11)7-14/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyGLAGFZCJLCVBEY-UHFFFAOYSA-N
XLogP3.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine
CID 66318087
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327619
N-[(3-aminophenyl)methyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66332146
N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine
CID 106542683
2-fluoro-4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 107793250
6-methoxy-5-methyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 66327861
6-[(3-methoxyphenyl)methoxy]-N,5-dimethylpyrimidin-4-amine
CID 80867778
N-[3-(chloromethyl)phenyl]-5-methylpyridin-2-amine
CID 65027661
5-bromo-6-hydrazinyl-N-[3-(methoxymethyl)phenyl]pyrimidin-4-amine
CID 114073042
6-chloro-5-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 63735421
6-hydrazinyl-N-[3-(methoxymethyl)phenyl]-5-propan-2-ylpyrimidin-4-amine
CID 80901261

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine (CID 66324701) is N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine is COc1ncnc(Nc2cccc(CCl)c2)c1C.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine?
The InChIKey is GLAGFZCJLCVBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-12(15-8-16-13(9)18-2)17-11-5-3-4-10(6-11)7-14/h3-6,8H,7H2,1-2H3,(H,15,16,17).
What are the key properties of N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine?
N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine has a molecular weight of 263.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 66324701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).