4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

C24H28N8O3 — CID 154593281

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cnc3c(C)cccn23)n1
InChIInChI=1S/C24H28N8O3/c1-16-7-6-10-31-21(15-26-23(16)31)17-8-9-25-24(27-17)28-18-13-20(32(33)34)19(14-22(18)35-5)30(4)12-11-29(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,25,27,28)
InChIKeyLQFPIEHJMIQBBN-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.76
Rot. Bonds9

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 154593281) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID154593281
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cnc3c(C)cccn23)n1
InChIInChI=1S/C24H28N8O3/c1-16-7-6-10-31-21(15-26-23(16)31)17-8-9-25-24(27-17)28-18-13-20(32(33)34)19(14-22(18)35-5)30(4)12-11-29(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,25,27,28)
InChIKeyLQFPIEHJMIQBBN-UHFFFAOYSA-N
XLogP3.76
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
4-N-[2-(dimethylamino)ethyl]-1-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 178090297
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
4-[2-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-5-yl]benzonitrile
CID 178172975
1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118903804
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 171500385
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 154593281) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The InChIKey is LQFPIEHJMIQBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-16-7-6-10-31-21(15-26-23(16)31)17-8-9-25-24(27-17)28-18-13-20(32(33)34)19(14-22(18)35-5)30(4)12-11-29(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,25,27,28).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 476.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 154593281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).