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

C13H16N6O4 — CID 4161413

IUPAC2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(Nc2cc(OC)ccc2OC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c1-15-12-10(19(20)21)11(14)17-13(18-12)16-8-6-7(22-2)4-5-9(8)23-3/h4-6H,1-3H3,(H4,14,15,16,17,18)
InChIKeyRSCFIFBFIBBTLQ-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.77
Rot. Bonds6

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

2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4161413) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID4161413
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(Nc2cc(OC)ccc2OC)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c1-15-12-10(19(20)21)11(14)17-13(18-12)16-8-6-7(22-2)4-5-9(8)23-3/h4-6H,1-3H3,(H4,14,15,16,17,18)
InChIKeyRSCFIFBFIBBTLQ-UHFFFAOYSA-N
XLogP1.77
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.77
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)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
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-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4918397
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
CID 4677450
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
CID 135678123
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine (CID 4161413) is 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine is CNc1nc(Nc2cc(OC)ccc2OC)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is RSCFIFBFIBBTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-15-12-10(19(20)21)11(14)17-13(18-12)16-8-6-7(22-2)4-5-9(8)23-3/h4-6H,1-3H3,(H4,14,15,16,17,18).
What are the key properties of 2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 320.31 g/mol, XLogP of 1.77, 6 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)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4161413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).