2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C25H25N9O2 — CID 4668408

IUPAC2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccccc1Nc1nc(NN=Cc2ccc(N(C)C)cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H25N9O2/c1-17-6-4-5-7-22(17)28-24-29-23(27-19-10-14-21(15-11-19)34(35)36)30-25(31-24)32-26-16-18-8-12-20(13-9-18)33(2)3/h4-16H,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyRGOFQHKLKONITN-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.09
Rot. Bonds9

About 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 4668408) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID4668408
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccccc1Nc1nc(NN=Cc2ccc(N(C)C)cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H25N9O2/c1-17-6-4-5-7-22(17)28-24-29-23(27-19-10-14-21(15-11-19)34(35)36)30-25(31-24)32-26-16-18-8-12-20(13-9-18)33(2)3/h4-16H,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyRGOFQHKLKONITN-UHFFFAOYSA-N
XLogP5.09
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 10116367
2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6229336
4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5165484
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 6229337
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
4-N-(3,4-dimethylphenyl)-2-N-[(2-iodophenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3877887
4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 4218459
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 4668408) is 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccccc1Nc1nc(NN=Cc2ccc(N(C)C)cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RGOFQHKLKONITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-17-6-4-5-7-22(17)28-24-29-23(27-19-10-14-21(15-11-19)34(35)36)30-25(31-24)32-26-16-18-8-12-20(13-9-18)33(2)3/h4-16H,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 483.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 4668408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).