6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine

C25H21N9O5 — CID 139976518

IUPAC6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2cccc([N+](=O)[O-])c2)nc(NN=Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C25H21N9O5/c1-39-22-11-3-2-10-21(22)28-23-14-24(31-26-15-17-6-4-8-19(12-17)33(35)36)30-25(29-23)32-27-16-18-7-5-9-20(13-18)34(37)38/h2-16H,1H3,(H3,28,29,30,31,32)
InChIKeyRURKOWZMYHASMM-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.94
Rot. Bonds11

About 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine

6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 139976518) has the molecular formula C25H21N9O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
PubChem CID139976518
Molecular FormulaC25H21N9O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
SMILESCOc1ccccc1Nc1cc(NN=Cc2cccc([N+](=O)[O-])c2)nc(NN=Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C25H21N9O5/c1-39-22-11-3-2-10-21(22)28-23-14-24(31-26-15-17-6-4-8-19(12-17)33(35)36)30-25(29-23)32-27-16-18-7-5-9-20(13-18)34(37)38/h2-16H,1H3,(H3,28,29,30,31,32)
InChIKeyRURKOWZMYHASMM-UHFFFAOYSA-N
XLogP4.94
TPSA182.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)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[(3-methoxyphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976692
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976159
2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976572
N-(2-methoxyphenyl)-5-nitro-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6044101
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976179
2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol
CID 139976686
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
CID 139976503
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976647

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine (CID 139976518) is 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine is COc1ccccc1Nc1cc(NN=Cc2cccc([N+](=O)[O-])c2)nc(NN=Cc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is RURKOWZMYHASMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O5/c1-39-22-11-3-2-10-21(22)28-23-14-24(31-26-15-17-6-4-8-19(12-17)33(35)36)30-25(29-23)32-27-16-18-7-5-9-20(13-18)34(37)38/h2-16H,1H3,(H3,28,29,30,31,32).
What are the key properties of 6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine?
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 527.50 g/mol, XLogP of 4.94, 11 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[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).