4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine

C32H33N7O2 — CID 139976197

IUPAC4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc2c(c1)C(=NNc1cc(NN=C3CCCc4ccc(OC)cc43)nc(Nc3ccccc3)n1)CCC2
InChIInChI=1S/C32H33N7O2/c1-40-24-16-14-21-8-6-12-28(26(21)18-24)36-38-30-20-31(35-32(34-30)33-23-10-4-3-5-11-23)39-37-29-13-7-9-22-15-17-25(41-2)19-27(22)29/h3-5,10-11,14-20H,6-9,12-13H2,1-2H3,(H3,33,34,35,38,39)
InChIKeyKCARPKNCTRUVIO-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.54
Rot. Bonds8

About 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine

4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976197) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976197
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Name4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc2c(c1)C(=NNc1cc(NN=C3CCCc4ccc(OC)cc43)nc(Nc3ccccc3)n1)CCC2
InChIInChI=1S/C32H33N7O2/c1-40-24-16-14-21-8-6-12-28(26(21)18-24)36-38-30-20-31(35-32(34-30)33-23-10-4-3-5-11-23)39-37-29-13-7-9-22-15-17-25(41-2)19-27(22)29/h3-5,10-11,14-20H,6-9,12-13H2,1-2H3,(H3,33,34,35,38,39)
InChIKeyKCARPKNCTRUVIO-UHFFFAOYSA-N
XLogP6.54
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine (CID 139976197) is 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine is COc1ccc2c(c1)C(=NNc1cc(NN=C3CCCc4ccc(OC)cc43)nc(Nc3ccccc3)n1)CCC2.
What is the InChIKey of 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is KCARPKNCTRUVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-40-24-16-14-21-8-6-12-28(26(21)18-24)36-38-30-20-31(35-32(34-30)33-23-10-4-3-5-11-23)39-37-29-13-7-9-22-15-17-25(41-2)19-27(22)29/h3-5,10-11,14-20H,6-9,12-13H2,1-2H3,(H3,33,34,35,38,39).
What are the key properties of 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine?
4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 547.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).