2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine

C18H18N6O4 — CID 3959628

IUPAC2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccccc3)n2)c1
InChIInChI=1S/C18H18N6O4/c1-27-12-8-9-14(28-2)13(10-12)21-18-22-16(19)15(24(25)26)17(23-18)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H4,19,20,21,22,23)
InChIKeyTZNTWTQEQBUZJG-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.47
Rot. Bonds7

About 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine

2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3959628) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3959628
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccccc3)n2)c1
InChIInChI=1S/C18H18N6O4/c1-27-12-8-9-14(28-2)13(10-12)21-18-22-16(19)15(24(25)26)17(23-18)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H4,19,20,21,22,23)
InChIKeyTZNTWTQEQBUZJG-UHFFFAOYSA-N
XLogP3.47
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4161413
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3773330
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4918397
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine (CID 3959628) is 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine is COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(Nc3ccccc3)n2)c1.
What is the InChIKey of 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is TZNTWTQEQBUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-27-12-8-9-14(28-2)13(10-12)21-18-22-16(19)15(24(25)26)17(23-18)20-11-6-4-3-5-7-11/h3-10H,1-2H3,(H4,19,20,21,22,23).
What are the key properties of 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 382.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3959628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).