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

C24H26ClN7O2 — CID 165389273

IUPAC2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCN(C)CCN(C)c1cc(Cl)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H26ClN7O2/c1-29(2)11-12-30(3)22-13-18(25)20(14-23(22)32(33)34)28-24-26-10-9-19(27-24)17-15-31(4)21-8-6-5-7-16(17)21/h5-10,13-15H,11-12H2,1-4H3,(H,26,27,28)
InChIKeyQHFWZWJWGFCLMQ-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.94
Rot. Bonds8

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

2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 165389273) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID165389273
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCN(C)CCN(C)c1cc(Cl)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H26ClN7O2/c1-29(2)11-12-30(3)22-13-18(25)20(14-23(22)32(33)34)28-24-26-10-9-19(27-24)17-15-31(4)21-8-6-5-7-16(17)21/h5-10,13-15H,11-12H2,1-4H3,(H,26,27,28)
InChIKeyQHFWZWJWGFCLMQ-UHFFFAOYSA-N
XLogP4.94
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
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

2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 121280247
N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 165389251
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
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
4-N-[2-(dimethylamino)ethyl]-3-fluoro-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913177
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane
CID 159197927
2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 159212255
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
tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine
CID 158577877
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 165389266
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 165389273) is 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is CN(C)CCN(C)c1cc(Cl)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The InChIKey is QHFWZWJWGFCLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-29(2)11-12-30(3)22-13-18(25)20(14-23(22)32(33)34)28-24-26-10-9-19(27-24)17-15-31(4)21-8-6-5-7-16(17)21/h5-10,13-15H,11-12H2,1-4H3,(H,26,27,28).
What are the key properties of 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 479.97 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 165389273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).