4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine

C21H22N4O — CID 142035671

IUPAC4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
SMILESC=CN(c1ccnc(NCc2ccc(OC)cc2)n1)c1ccccc1C
InChIInChI=1S/C21H22N4O/c1-4-25(19-8-6-5-7-16(19)2)20-13-14-22-21(24-20)23-15-17-9-11-18(26-3)12-10-17/h4-14H,1,15H2,2-3H3,(H,22,23,24)
InChIKeyQMWQZGZULNYLBJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.69
Rot. Bonds7

About 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine

4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 142035671) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
PubChem CID142035671
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
SMILESC=CN(c1ccnc(NCc2ccc(OC)cc2)n1)c1ccccc1C
InChIInChI=1S/C21H22N4O/c1-4-25(19-8-6-5-7-16(19)2)20-13-14-22-21(24-20)23-15-17-9-11-18(26-3)12-10-17/h4-14H,1,15H2,2-3H3,(H,22,23,24)
InChIKeyQMWQZGZULNYLBJ-UHFFFAOYSA-N
XLogP4.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine (CID 142035671) is 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine is C=CN(c1ccnc(NCc2ccc(OC)cc2)n1)c1ccccc1C.
What is the InChIKey of 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QMWQZGZULNYLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-25(19-8-6-5-7-16(19)2)20-13-14-22-21(24-20)23-15-17-9-11-18(26-3)12-10-17/h4-14H,1,15H2,2-3H3,(H,22,23,24).
What are the key properties of 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine?
4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 346.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethenyl-2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142035671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).