5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine

C9H9N5O2S — CID 80827948

IUPAC5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c10-8-7(14(15)16)9(13-5-12-8)11-3-6-1-2-17-4-6/h1-2,4-5H,3H2,(H3,10,11,12,13)
InChIKeyCRMYWZSNJSDFSE-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.64
Rot. Bonds4

About 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine

5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 80827948) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID80827948
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c10-8-7(14(15)16)9(13-5-12-8)11-3-6-1-2-17-4-6/h1-2,4-5H,3H2,(H3,10,11,12,13)
InChIKeyCRMYWZSNJSDFSE-UHFFFAOYSA-N
XLogP1.64
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.64
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

4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
6-nitro-N-(thiophen-3-ylmethyl)quinazolin-4-amine
CID 64590260
4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
CID 108775747
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 82875706
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80782374

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine (CID 80827948) is 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine is Nc1ncnc(NCc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is CRMYWZSNJSDFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c10-8-7(14(15)16)9(13-5-12-8)11-3-6-1-2-17-4-6/h1-2,4-5H,3H2,(H3,10,11,12,13).
What are the key properties of 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine?
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 251.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80827948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).