1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C24H26ClN7O3 — CID 71270140

IUPAC1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C24H26ClN7O3/c1-30(2)9-10-31(3)20-12-22(35-4)19(11-21(20)32(33)34)28-24-27-14-17(25)23(29-24)16-13-26-18-8-6-5-7-15(16)18/h5-8,11-14,26H,9-10H2,1-4H3,(H,27,28,29)
InChIKeyMLUBNCJIUBINJT-UHFFFAOYSA-N
MW495.97 g/mol
LogP4.94
Rot. Bonds9

About 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 71270140) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
PubChem CID71270140
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C24H26ClN7O3/c1-30(2)9-10-31(3)20-12-22(35-4)19(11-21(20)32(33)34)28-24-27-14-17(25)23(29-24)16-13-26-18-8-6-5-7-15(16)18/h5-8,11-14,26H,9-10H2,1-4H3,(H,27,28,29)
InChIKeyMLUBNCJIUBINJT-UHFFFAOYSA-N
XLogP4.94
TPSA112.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
CID 155176362
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 155176369
methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 162058477
2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide
CID 142342747
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
CID 118913189
(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide
CID 142342870
1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
CID 157319056
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
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
1-N-[5-bromo-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 155324470
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
1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
CID 142342796

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 71270140) is 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The InChIKey is MLUBNCJIUBINJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-30(2)9-10-31(3)20-12-22(35-4)19(11-21(20)32(33)34)28-24-27-14-17(25)23(29-24)16-13-26-18-8-6-5-7-15(16)18/h5-8,11-14,26H,9-10H2,1-4H3,(H,27,28,29).
What are the key properties of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 495.97 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 71270140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).