2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine

C23H27N7O3 — CID 2857886

IUPAC2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(C=NNc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C23H27N7O3/c1-5-29(6-2)19-11-7-17(8-12-19)15-24-28-23-25-16(3)21(30(31)32)22(27-23)26-18-9-13-20(33-4)14-10-18/h7-15H,5-6H2,1-4H3,(H2,25,26,27,28)
InChIKeyINTLNWNESWUDNT-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.74
Rot. Bonds10

About 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine

2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 2857886) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID2857886
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(C=NNc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C23H27N7O3/c1-5-29(6-2)19-11-7-17(8-12-19)15-24-28-23-25-16(3)21(30(31)32)22(27-23)26-18-9-13-20(33-4)14-10-18/h7-15H,5-6H2,1-4H3,(H2,25,26,27,28)
InChIKeyINTLNWNESWUDNT-UHFFFAOYSA-N
XLogP4.74
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857645
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-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2973185
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 968719
N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 3754215
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 5428293
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-methoxybenzamide
CID 5372104
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine (CID 2857886) is 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine is CCN(CC)c1ccc(C=NNc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is INTLNWNESWUDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-5-29(6-2)19-11-7-17(8-12-19)15-24-28-23-25-16(3)21(30(31)32)22(27-23)26-18-9-13-20(33-4)14-10-18/h7-15H,5-6H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 449.52 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 2857886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).