4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine

C22H25N5O6 — CID 23480122

IUPAC4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(NCCc3ccc(OC)c(OC)c3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H25N5O6/c1-30-15-6-7-16(18(12-15)32-3)26-22-20(27(28)29)21(24-13-25-22)23-10-9-14-5-8-17(31-2)19(11-14)33-4/h5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25,26)
InChIKeyKIQPUCCBLGKGOC-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.82
Rot. Bonds11

About 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine

4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23480122) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23480122
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(NCCc3ccc(OC)c(OC)c3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H25N5O6/c1-30-15-6-7-16(18(12-15)32-3)26-22-20(27(28)29)21(24-13-25-22)23-10-9-14-5-8-17(31-2)19(11-14)33-4/h5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25,26)
InChIKeyKIQPUCCBLGKGOC-UHFFFAOYSA-N
XLogP3.82
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
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-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480164
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-(2,3-dichlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480153
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480145
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 23480122) is 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(NCCc3ccc(OC)c(OC)c3)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is KIQPUCCBLGKGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-30-15-6-7-16(18(12-15)32-3)26-22-20(27(28)29)21(24-13-25-22)23-10-9-14-5-8-17(31-2)19(11-14)33-4/h5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 455.47 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).