4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine

C21H22N4 — CID 112908038

IUPAC4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(C)cc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H22N4/c1-3-14-22-21-23-17(2)15-20(24-21)25(19-12-8-5-9-13-19)16-18-10-6-4-7-11-18/h3-13,15H,1,14,16H2,2H3,(H,22,23,24)
InChIKeyDZKVNDIPMZFMKR-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.72
Rot. Bonds7

About 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine

4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112908038) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112908038
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(C)cc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H22N4/c1-3-14-22-21-23-17(2)15-20(24-21)25(19-12-8-5-9-13-19)16-18-10-6-4-7-11-18/h3-13,15H,1,14,16H2,2H3,(H,22,23,24)
InChIKeyDZKVNDIPMZFMKR-UHFFFAOYSA-N
XLogP4.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-benzyl-6-methyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907957
4-N-benzyl-6-methyl-2-N-(2-methylpropyl)-4-N-phenylpyrimidine-2,4-diamine
CID 112908809
4-N-benzyl-2-N-[2-(dimethylamino)ethyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112912954
4-N-butyl-2-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 80844969
6-methyl-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
CID 112907684
4-N-benzyl-4-N-propan-2-yl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882729
6-methyl-N-phenyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320119
N-benzyl-2-hydrazinyl-N,6-dimethylpyrimidin-4-amine
CID 80918150
4-N-benzyl-2-N-tert-butyl-4-N-phenylpyrimidine-2,4-diamine
CID 112899834
4-N-benzyl-4-N-ethyl-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80754573
5-N-benzyl-3-N-(2-methylphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961909
4-N-benzyl-4-N-ethyl-6-methyl-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915931

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 112908038) is 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(C)cc(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is DZKVNDIPMZFMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-3-14-22-21-23-17(2)15-20(24-21)25(19-12-8-5-9-13-19)16-18-10-6-4-7-11-18/h3-13,15H,1,14,16H2,2H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine?
4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 330.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-methyl-4-N-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112908038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).