N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine

C16H21N3O2 — CID 133299019

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(CCCNc2cc(C)ncn2)cc1OC
InChIInChI=1S/C16H21N3O2/c1-12-9-16(19-11-18-12)17-8-4-5-13-6-7-14(20-2)15(10-13)21-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,18,19)
InChIKeyVITPADJYCSQGHD-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds7

About N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine

N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine (PubChem CID 133299019) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine
PubChem CID133299019
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(CCCNc2cc(C)ncn2)cc1OC
InChIInChI=1S/C16H21N3O2/c1-12-9-16(19-11-18-12)17-8-4-5-13-6-7-14(20-2)15(10-13)21-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,18,19)
InChIKeyVITPADJYCSQGHD-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-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylpyrimidin-4-amine
CID 61236065
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112862461
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862476
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860212
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862477
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859723
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861279
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858579

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine (CID 133299019) is N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine is COc1ccc(CCCNc2cc(C)ncn2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine?
The InChIKey is VITPADJYCSQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-9-16(19-11-18-12)17-8-4-5-13-6-7-14(20-2)15(10-13)21-3/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,18,19).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine?
N-[3-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-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-(3,4-dimethoxyphenyl)propyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 133299019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).