N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine

C16H21N3O2 — CID 133405983

IUPACN-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
SMILESCOc1ccc(OC)c(CCCNc2nccc(C)n2)c1
InChIInChI=1S/C16H21N3O2/c1-12-8-10-18-16(19-12)17-9-4-5-13-11-14(20-2)6-7-15(13)21-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18,19)
InChIKeyBJJJQDVEBPYQMT-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds7

About N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine

N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine (PubChem CID 133405983) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
PubChem CID133405983
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
SMILESCOc1ccc(OC)c(CCCNc2nccc(C)n2)c1
InChIInChI=1S/C16H21N3O2/c1-12-8-10-18-16(19-12)17-9-4-5-13-11-14(20-2)6-7-15(13)21-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18,19)
InChIKeyBJJJQDVEBPYQMT-UHFFFAOYSA-N
XLogP2.85
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoropropyl)-4-methylpyrimidin-2-amine
CID 130504329
N-[2-(2-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62959074
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894629
4-methyl-N-octylpyrimidin-2-amine
CID 115568939
4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886297
N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine
CID 133405981
4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 157491945
2-(3-fluoropropyl)-1,4-dimethoxybenzene
CID 83938230
1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene
CID 57145457
4-N-(2,4-dimethoxyphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899399
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
4-methyl-N-(3-propoxypropyl)pyrimidin-2-amine
CID 82944082

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine (CID 133405983) is N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine is COc1ccc(OC)c(CCCNc2nccc(C)n2)c1.
What is the InChIKey of N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine?
The InChIKey is BJJJQDVEBPYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-8-10-18-16(19-12)17-9-4-5-13-11-14(20-2)6-7-15(13)21-3/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18,19).
What are the key properties of N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine?
N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine has a molecular weight of 287.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 133405983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).