4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

C20H22N6O5 — CID 4872735

IUPAC4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(Nc3cc(OC)ccc3OC)n2)cc1
InChIInChI=1S/C20H22N6O5/c1-4-31-13-7-5-12(6-8-13)22-20-24-18(21)17(26(27)28)19(25-20)23-15-11-14(29-2)9-10-16(15)30-3/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyGTEYWFUYGTXPCD-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.87
Rot. Bonds9

About 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4872735) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID4872735
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(Nc3cc(OC)ccc3OC)n2)cc1
InChIInChI=1S/C20H22N6O5/c1-4-31-13-7-5-12(6-8-13)22-20-24-18(21)17(26(27)28)19(25-20)23-15-11-14(29-2)9-10-16(15)30-3/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyGTEYWFUYGTXPCD-UHFFFAOYSA-N
XLogP3.87
TPSA146.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
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'}

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Related Compounds

2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4161413
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3773330
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3819173
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 4872735) is 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(Nc3cc(OC)ccc3OC)n2)cc1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is GTEYWFUYGTXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-4-31-13-7-5-12(6-8-13)22-20-24-18(21)17(26(27)28)19(25-20)23-15-11-14(29-2)9-10-16(15)30-3/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 426.43 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4872735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).