6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine

C21H23N11O — CID 139976179

IUPAC6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2nccn2C)nc(NN=Cc2nccn2C)n1
InChIInChI=1S/C21H23N11O/c1-31-10-8-22-19(31)13-24-29-18-12-17(26-15-6-4-5-7-16(15)33-3)27-21(28-18)30-25-14-20-23-9-11-32(20)2/h4-14H,1-3H3,(H3,26,27,28,29,30)
InChIKeyHFPAVNZVRGXUIX-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.59
Rot. Bonds9

About 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine

6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 139976179) has the molecular formula C21H23N11O and a molecular weight of 445.49 g/mol. Its IUPAC name is 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine
PubChem CID139976179
Molecular FormulaC21H23N11O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2nccn2C)nc(NN=Cc2nccn2C)n1
InChIInChI=1S/C21H23N11O/c1-31-10-8-22-19(31)13-24-29-18-12-17(26-15-6-4-5-7-16(15)33-3)27-21(28-18)30-25-14-20-23-9-11-32(20)2/h4-14H,1-3H3,(H3,26,27,28,29,30)
InChIKeyHFPAVNZVRGXUIX-UHFFFAOYSA-N
XLogP2.59
TPSA131.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-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

Related Compounds

6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976692
2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976572
4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976159
2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol
CID 139976686
5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
CID 139976503
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976518
2-N,4-N-bis[[4-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976010
2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976647
2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976356
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
4-chloro-N-(2-methoxyphenyl)-5-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-1,3-thiazol-2-amine
CID 135795531

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine (CID 139976179) is 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine is COc1ccccc1Nc1cc(NN=Cc2nccn2C)nc(NN=Cc2nccn2C)n1.
What is the InChIKey of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is HFPAVNZVRGXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N11O/c1-31-10-8-22-19(31)13-24-29-18-12-17(26-15-6-4-5-7-16(15)33-3)27-21(28-18)30-25-14-20-23-9-11-32(20)2/h4-14H,1-3H3,(H3,26,27,28,29,30).
What are the key properties of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine?
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 445.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).