N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine

C12H12ClN3O — CID 66318087

IUPACN-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(Nc2cccc(CCl)c2)ncn1
InChIInChI=1S/C12H12ClN3O/c1-17-12-6-11(14-8-15-12)16-10-4-2-3-9(5-10)7-13/h2-6,8H,7H2,1H3,(H,14,15,16)
InChIKeyYLAAEBHXZLUJKU-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.97
Rot. Bonds4

About N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine

N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine (PubChem CID 66318087) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine
PubChem CID66318087
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(Nc2cccc(CCl)c2)ncn1
InChIInChI=1S/C12H12ClN3O/c1-17-12-6-11(14-8-15-12)16-10-4-2-3-9(5-10)7-13/h2-6,8H,7H2,1H3,(H,14,15,16)
InChIKeyYLAAEBHXZLUJKU-UHFFFAOYSA-N
XLogP2.97
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.97
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-methoxy-5-methylpyrimidin-4-amine
CID 66324701
N-[3-(chloromethyl)phenyl]-5-methylpyridin-2-amine
CID 65027661
N-[(3-bromophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327634
5-chloro-N-[3-(chloromethyl)phenyl]pyridin-2-amine
CID 65027600
N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
CID 66332407
N-(3-ethylphenyl)-6-methoxy-4-methylpyridin-2-amine
CID 20714452
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859096
N-(6-methoxypyrimidin-4-yl)-1-methylbenzimidazol-5-amine
CID 167947358
N-[3-(aminomethyl)phenyl]-6-methoxy-4-methylpyridin-2-amine;methane
CID 157374019
4-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-4,6-diamine
CID 66670014
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860263

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine (CID 66318087) is N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine is COc1cc(Nc2cccc(CCl)c2)ncn1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine?
The InChIKey is YLAAEBHXZLUJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-17-12-6-11(14-8-15-12)16-10-4-2-3-9(5-10)7-13/h2-6,8H,7H2,1H3,(H,14,15,16).
What are the key properties of N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine?
N-[3-(chloromethyl)phenyl]-6-methoxypyrimidin-4-amine has a molecular weight of 249.70 g/mol, XLogP of 2.97, 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-methoxypyrimidin-4-amine is sourced from PubChem (CID 66318087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).