4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine

C23H25N5O — CID 89265487

IUPAC4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine
SMILES[H]/N=C(/C=C(/CNc1nc(C)cc(NCc2ccccc2)n1)OC)c1ccccc1
InChIInChI=1S/C23H25N5O/c1-17-13-22(25-15-18-9-5-3-6-10-18)28-23(27-17)26-16-20(29-2)14-21(24)19-11-7-4-8-12-19/h3-14,24H,15-16H2,1-2H3,(H2,25,26,27,28)/b20-14-,24-21-
InChIKeyNUNUMZLPSSUKNB-GTKWNZKQSA-N
MW387.49 g/mol
LogP4.41
Rot. Bonds9

About 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine

4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 89265487) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine
PubChem CID89265487
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine
SMILES[H]/N=C(/C=C(/CNc1nc(C)cc(NCc2ccccc2)n1)OC)c1ccccc1
InChIInChI=1S/C23H25N5O/c1-17-13-22(25-15-18-9-5-3-6-10-18)28-23(27-17)26-16-20(29-2)14-21(24)19-11-7-4-8-12-19/h3-14,24H,15-16H2,1-2H3,(H2,25,26,27,28)/b20-14-,24-21-
InChIKeyNUNUMZLPSSUKNB-GTKWNZKQSA-N
XLogP4.41
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine
CID 89234413
2-N-benzyl-6-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915625
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
4-N-benzyl-6-methyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112915471
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112915465
4-N-benzyl-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112915511
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
N-benzyl-4-methyl-6-phenylpyrimidin-2-amine
CID 13126867
N-benzyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 117079007
4-N-benzyl-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112909056

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine (CID 89265487) is 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine is [H]/N=C(/C=C(/CNc1nc(C)cc(NCc2ccccc2)n1)OC)c1ccccc1.
What is the InChIKey of 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is NUNUMZLPSSUKNB-GTKWNZKQSA-N. The full InChI is InChI=1S/C23H25N5O/c1-17-13-22(25-15-18-9-5-3-6-10-18)28-23(27-17)26-16-20(29-2)14-21(24)19-11-7-4-8-12-19/h3-14,24H,15-16H2,1-2H3,(H2,25,26,27,28)/b20-14-,24-21-.
What are the key properties of 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 387.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[(Z)-4-imino-2-methoxy-4-phenylbut-2-enyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 89265487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).