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

C20H19BrN6O4 — CID 2857645

IUPAC2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NN=Cc3cc(Br)ccc3OC)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19BrN6O4/c1-12-18(27(28)29)19(24-15-5-7-16(30-2)8-6-15)25-20(23-12)26-22-11-13-10-14(21)4-9-17(13)31-3/h4-11H,1-3H3,(H2,23,24,25,26)
InChIKeyUYRWHPXWUGKJNV-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.66
Rot. Bonds8

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

2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 2857645) has the molecular formula C20H19BrN6O4 and a molecular weight of 487.31 g/mol. Its IUPAC name is 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID2857645
Molecular FormulaC20H19BrN6O4
Molecular Weight487.31 g/mol
Exact Mass486.07
IUPAC Name2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NN=Cc3cc(Br)ccc3OC)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19BrN6O4/c1-12-18(27(28)29)19(24-15-5-7-16(30-2)8-6-15)25-20(23-12)26-22-11-13-10-14(21)4-9-17(13)31-3/h4-11H,1-3H3,(H2,23,24,25,26)
InChIKeyUYRWHPXWUGKJNV-UHFFFAOYSA-N
XLogP4.66
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857886
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
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
4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 3095794
2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135423176
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135419786
5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 85032938

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine (CID 2857645) is 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine is COc1ccc(Nc2nc(NN=Cc3cc(Br)ccc3OC)nc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is UYRWHPXWUGKJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O4/c1-12-18(27(28)29)19(24-15-5-7-16(30-2)8-6-15)25-20(23-12)26-22-11-13-10-14(21)4-9-17(13)31-3/h4-11H,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 487.31 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 2857645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).