4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C21H22N6O5 — CID 71017281

IUPAC4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc([N+](=O)[O-])c(Nc3cccc4c3CCN4)n2)cc(OC)c1OC
InChIInChI=1S/C21H22N6O5/c1-30-17-9-12(10-18(31-2)19(17)32-3)24-21-23-11-16(27(28)29)20(26-21)25-15-6-4-5-14-13(15)7-8-22-14/h4-6,9-11,22H,7-8H2,1-3H3,(H2,23,24,25,26)
InChIKeyCGRISFPXOCRZHR-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.87
Rot. Bonds8

About 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 71017281) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID71017281
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc([N+](=O)[O-])c(Nc3cccc4c3CCN4)n2)cc(OC)c1OC
InChIInChI=1S/C21H22N6O5/c1-30-17-9-12(10-18(31-2)19(17)32-3)24-21-23-11-16(27(28)29)20(26-21)25-15-6-4-5-14-13(15)7-8-22-14/h4-6,9-11,22H,7-8H2,1-3H3,(H2,23,24,25,26)
InChIKeyCGRISFPXOCRZHR-UHFFFAOYSA-N
XLogP3.87
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
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'}

Analyze 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine 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-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
CID 3615474
5-chloro-4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 25070016
5-methyl-7-(2-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11293491
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
CID 143878744
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
CID 68796093
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 71017281) is 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3cccc4c3CCN4)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is CGRISFPXOCRZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-30-17-9-12(10-18(31-2)19(17)32-3)24-21-23-11-16(27(28)29)20(26-21)25-15-6-4-5-14-13(15)7-8-22-14/h4-6,9-11,22H,7-8H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 438.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71017281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).