4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine

C19H17N7O5 — CID 3096826

IUPAC4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NN=Cc3cccc([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N7O5/c1-12-17(26(29)30)18(22-14-6-8-16(31-2)9-7-14)23-19(21-12)24-20-11-13-4-3-5-15(10-13)25(27)28/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyBOQJQHNZFQPUBT-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.80
Rot. Bonds8

About 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine

4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine (PubChem CID 3096826) has the molecular formula C19H17N7O5 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
PubChem CID3096826
Molecular FormulaC19H17N7O5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NN=Cc3cccc([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N7O5/c1-12-17(26(29)30)18(22-14-6-8-16(31-2)9-7-14)23-19(21-12)24-20-11-13-4-3-5-15(10-13)25(27)28/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyBOQJQHNZFQPUBT-UHFFFAOYSA-N
XLogP3.80
TPSA157.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857886
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857645
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
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
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
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976518
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
CID 100940371

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine (CID 3096826) is 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(NN=Cc3cccc([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is BOQJQHNZFQPUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O5/c1-12-17(26(29)30)18(22-14-6-8-16(31-2)9-7-14)23-19(21-12)24-20-11-13-4-3-5-15(10-13)25(27)28/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine?
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 423.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 3096826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).