N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine

C15H18ClN3O — CID 65028591

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine
SMILESCCOc1ccc(Nc2cc(CC)ncn2)cc1CCl
InChIInChI=1S/C15H18ClN3O/c1-3-12-8-15(18-10-17-12)19-13-5-6-14(20-4-2)11(7-13)9-16/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyZPALJMDPKVKPFO-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.92
Rot. Bonds6

About N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine

N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine (PubChem CID 65028591) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine
PubChem CID65028591
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine
SMILESCCOc1ccc(Nc2cc(CC)ncn2)cc1CCl
InChIInChI=1S/C15H18ClN3O/c1-3-12-8-15(18-10-17-12)19-13-5-6-14(20-4-2)11(7-13)9-16/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyZPALJMDPKVKPFO-UHFFFAOYSA-N
XLogP3.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.92
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)-4-ethoxyphenyl]-5-methoxypyridin-2-amine
CID 106505088
N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65272748
N-(3,4-diethoxyphenyl)-6-fluoropyrimidin-4-amine
CID 115416312
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
4-[(6-ethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 107209008
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
6-N-(3,4-dimethylphenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112865234
N-[3-(aminomethyl)-4-ethoxyphenyl]-2,6-dimethylpyrimidin-4-amine
CID 63760596
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine (CID 65028591) is N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine is CCOc1ccc(Nc2cc(CC)ncn2)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine?
The InChIKey is ZPALJMDPKVKPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-12-8-15(18-10-17-12)19-13-5-6-14(20-4-2)11(7-13)9-16/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine?
N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine has a molecular weight of 291.78 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 65028591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).