4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

C10H15N5O2S2 — CID 115689500

IUPAC4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2CSCCS2)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2S2/c1-11-9-8(15(16)17)10(14-6-13-9)12-4-7-5-18-2-3-19-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyVOKIZCXSUZWMSM-UHFFFAOYSA-N
MW301.40 g/mol
LogP1.69
Rot. Bonds5

About 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 115689500) has the molecular formula C10H15N5O2S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID115689500
Molecular FormulaC10H15N5O2S2
Molecular Weight301.40 g/mol
Exact Mass301.07
IUPAC Name4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2CSCCS2)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2S2/c1-11-9-8(15(16)17)10(14-6-13-9)12-4-7-5-18-2-3-19-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyVOKIZCXSUZWMSM-UHFFFAOYSA-N
XLogP1.69
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 115697143
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620
6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
CID 113249982
3-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 103269696
4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 78955385
N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
CID 115685346
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
N-(1,4-dithian-2-ylmethyl)-6-methylpyrimidin-4-amine
CID 115689494
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 115689500) is 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCC2CSCCS2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is VOKIZCXSUZWMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S2/c1-11-9-8(15(16)17)10(14-6-13-9)12-4-7-5-18-2-3-19-7/h6-7H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 301.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 115689500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).