2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

C20H22N6O3 — CID 3501575

IUPAC2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O3/c1-4-29-16-9-7-14(8-10-16)22-19-17(26(27)28)18(21)24-20(25-19)23-15-6-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyOUXYWVQQIXBWNP-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.47
Rot. Bonds7

About 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3501575) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3501575
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O3/c1-4-29-16-9-7-14(8-10-16)22-19-17(26(27)28)18(21)24-20(25-19)23-15-6-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyOUXYWVQQIXBWNP-UHFFFAOYSA-N
XLogP4.47
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.47
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
2-N-butan-2-yl-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3819173
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3799137
2-(3,4-dimethylanilino)-4-(4-ethoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30321470
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
CID 3718782
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3501575) is 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is OUXYWVQQIXBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-4-29-16-9-7-14(8-10-16)22-19-17(26(27)28)18(21)24-20(25-19)23-15-6-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25).
What are the key properties of 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 394.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3501575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).