N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

C23H23ClN6O3 — CID 165389251

IUPACN-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCN(C)CCOc1cc(Cl)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23ClN6O3/c1-28(2)10-11-33-22-12-17(24)19(13-21(22)30(31)32)27-23-25-9-8-18(26-23)16-14-29(3)20-7-5-4-6-15(16)20/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27)
InChIKeyNGXRCAHUESNUFP-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.88
Rot. Bonds8

About N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 165389251) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID165389251
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC NameN-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCN(C)CCOc1cc(Cl)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23ClN6O3/c1-28(2)10-11-33-22-12-17(24)19(13-21(22)30(31)32)27-23-25-9-8-18(26-23)16-14-29(3)20-7-5-4-6-15(16)20/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27)
InChIKeyNGXRCAHUESNUFP-UHFFFAOYSA-N
XLogP4.88
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.88
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'}

Analyze N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-nitrophenyl]-4-(1-methylindazol-3-yl)pyrimidin-2-amine
CID 121396151
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
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121404184
4-N-(4-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 165389251) is N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is CN(C)CCOc1cc(Cl)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is NGXRCAHUESNUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-28(2)10-11-33-22-12-17(24)19(13-21(22)30(31)32)27-23-25-9-8-18(26-23)16-14-29(3)20-7-5-4-6-15(16)20/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27).
What are the key properties of N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 466.93 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-(dimethylamino)ethoxy]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 165389251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).