4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine

C17H22N4O — CID 112907924

IUPAC4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(C)cc(NCCc2cccc(OC)c2)n1
InChIInChI=1S/C17H22N4O/c1-4-9-19-17-20-13(2)11-16(21-17)18-10-8-14-6-5-7-15(12-14)22-3/h4-7,11-12H,1,8-10H2,2-3H3,(H2,18,19,20,21)
InChIKeyOMMSHSVBYUETGF-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.05
Rot. Bonds8

About 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine

4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112907924) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112907924
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(C)cc(NCCc2cccc(OC)c2)n1
InChIInChI=1S/C17H22N4O/c1-4-9-19-17-20-13(2)11-16(21-17)18-10-8-14-6-5-7-15(12-14)22-3/h4-7,11-12H,1,8-10H2,2-3H3,(H2,18,19,20,21)
InChIKeyOMMSHSVBYUETGF-UHFFFAOYSA-N
XLogP3.05
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
2-N-(3-methoxyphenyl)-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921166
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920736
4-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907953
2-N-cyclohexyl-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112910537
2-N-[4-(dimethylamino)phenyl]-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921183
4-N-(furan-2-ylmethyl)-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112915134
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912611
4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112921128
6-methyl-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
CID 112907684
4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921279

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 112907924) is 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(C)cc(NCCc2cccc(OC)c2)n1.
What is the InChIKey of 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is OMMSHSVBYUETGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-9-19-17-20-13(2)11-16(21-17)18-10-8-14-6-5-7-15(12-14)22-3/h4-7,11-12H,1,8-10H2,2-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 298.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-methoxyphenyl)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112907924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).