6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine

C10H15N5O2S — CID 113249982

IUPAC6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2S/c1-11-9-8(15(16)17)10(13-6-12-9)14-7-3-2-4-18-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyPAKHTURVQYXYKJ-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.73
Rot. Bonds4

About 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine (PubChem CID 113249982) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
PubChem CID113249982
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2S/c1-11-9-8(15(16)17)10(13-6-12-9)14-7-3-2-4-18-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyPAKHTURVQYXYKJ-UHFFFAOYSA-N
XLogP1.73
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.73
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-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065276
6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 80853472
6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80803697
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
5-ethyl-6-N-methyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065368
3-nitro-2-(thiolan-3-ylamino)pyridine-4-carbonitrile
CID 103764758
N-methyl-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-amine
CID 112730962

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine (CID 113249982) is 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine is CNc1ncnc(NC2CCCSC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine?
The InChIKey is PAKHTURVQYXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-11-9-8(15(16)17)10(13-6-12-9)14-7-3-2-4-18-5-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine has a molecular weight of 269.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 113249982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).