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

C25H29N7O3 — CID 71240867

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C)c([N+](=O)[O-])cc1N(C)c1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C25H29N7O3/c1-29(2)13-12-26-20-14-24(35-5)23(15-22(20)32(33)34)31(4)25-27-11-10-19(28-25)18-16-30(3)21-9-7-6-8-17(18)21/h6-11,14-16,26H,12-13H2,1-5H3
InChIKeySLAOWOJQZXAVOY-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.29
Rot. Bonds9

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

4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 71240867) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID71240867
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C)c([N+](=O)[O-])cc1N(C)c1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C25H29N7O3/c1-29(2)13-12-26-20-14-24(35-5)23(15-22(20)32(33)34)31(4)25-27-11-10-19(28-25)18-16-30(3)21-9-7-6-8-17(18)21/h6-11,14-16,26H,12-13H2,1-5H3
InChIKeySLAOWOJQZXAVOY-UHFFFAOYSA-N
XLogP4.29
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[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-(4-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 140825111
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
N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 165389251
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
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
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 169437941
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
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 71240867) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1cc(NCCN(C)C)c([N+](=O)[O-])cc1N(C)c1nccc(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The InChIKey is SLAOWOJQZXAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-29(2)13-12-26-20-14-24(35-5)23(15-22(20)32(33)34)31(4)25-27-11-10-19(28-25)18-16-30(3)21-9-7-6-8-17(18)21/h6-11,14-16,26H,12-13H2,1-5H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 475.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 71240867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).