4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine

C11H11N7O4 — CID 4677450

IUPAC4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
SMILESCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N7O4/c1-13-10-8(18(21)22)9(12)15-11(16-10)14-6-2-4-7(5-3-6)17(19)20/h2-5H,1H3,(H4,12,13,14,15,16)
InChIKeyZTZHKCALNKZRTI-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.66
Rot. Bonds5

About 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine

4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine (PubChem CID 4677450) has the molecular formula C11H11N7O4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
PubChem CID4677450
Molecular FormulaC11H11N7O4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
SMILESCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N7O4/c1-13-10-8(18(21)22)9(12)15-11(16-10)14-6-2-4-7(5-3-6)17(19)20/h2-5H,1H3,(H4,12,13,14,15,16)
InChIKeyZTZHKCALNKZRTI-UHFFFAOYSA-N
XLogP1.66
TPSA162.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.66
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-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4161413
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
CID 57328727
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
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
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine (CID 4677450) is 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine is CNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine?
The InChIKey is ZTZHKCALNKZRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O4/c1-13-10-8(18(21)22)9(12)15-11(16-10)14-6-2-4-7(5-3-6)17(19)20/h2-5H,1H3,(H4,12,13,14,15,16).
What are the key properties of 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine?
4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine has a molecular weight of 305.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 4677450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).