6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine

C13H17N5O2S — CID 78963058

IUPAC6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC(C)(C)c2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-13(2,9-5-4-6-21-9)7-15-12-10(18(19)20)11(14-3)16-8-17-12/h4-6,8H,7H2,1-3H3,(H2,14,15,16,17)
InChIKeyYROPFYJDXRJLIG-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.88
Rot. Bonds6

About 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 78963058) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID78963058
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC(C)(C)c2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-13(2,9-5-4-6-21-9)7-15-12-10(18(19)20)11(14-3)16-8-17-12/h4-6,8H,7H2,1-3H3,(H2,14,15,16,17)
InChIKeyYROPFYJDXRJLIG-UHFFFAOYSA-N
XLogP2.88
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80712424
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
N-(2-methyl-2-thiophen-2-ylpropyl)thieno[3,2-d]pyrimidin-4-amine
CID 78962884
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 78963068
6-chloro-4-N-(2-methyl-2-thiophen-2-ylpropyl)pyrimidine-4,5-diamine
CID 80527084
4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde
CID 80527583
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80839033
4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80851821
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine (CID 78963058) is 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCC(C)(C)c2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YROPFYJDXRJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-13(2,9-5-4-6-21-9)7-15-12-10(18(19)20)11(14-3)16-8-17-12/h4-6,8H,7H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 307.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 78963058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).