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

C21H22N4O — CID 112933268

IUPAC2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccccc2)nc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C21H22N4O/c1-3-13-22-20-14-19(17-7-5-4-6-8-17)24-21(25-20)23-15-16-9-11-18(26-2)12-10-16/h3-12,14H,1,13,15H2,2H3,(H2,22,23,24,25)
InChIKeyCXEMEQWHBSTATF-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.36
Rot. Bonds8

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

2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112933268) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112933268
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccccc2)nc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C21H22N4O/c1-3-13-22-20-14-19(17-7-5-4-6-8-17)24-21(25-20)23-15-16-9-11-18(26-2)12-10-16/h3-12,14H,1,13,15H2,2H3,(H2,22,23,24,25)
InChIKeyCXEMEQWHBSTATF-UHFFFAOYSA-N
XLogP4.36
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.36
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

2-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933302
2-N-[(4-fluorophenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933264
4-N-[2-(4-methoxyphenoxy)ethyl]-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933451
4-N-butyl-2-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112933559
2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine
CID 112937070
4-N-[(4-methoxyphenyl)methyl]-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932810
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933289
2-N-butan-2-yl-4-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934005
2-N-[2-(2-fluorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933276
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935017
6-N-[2-(4-methoxyphenoxy)ethyl]-2-phenyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879637

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112933268) is 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1cc(-c2ccccc2)nc(NCc2ccc(OC)cc2)n1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is CXEMEQWHBSTATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-13-22-20-14-19(17-7-5-4-6-8-17)24-21(25-20)23-15-16-9-11-18(26-2)12-10-16/h3-12,14H,1,13,15H2,2H3,(H2,22,23,24,25).
What are the key properties of 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 346.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).