4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine

C10H15N5O2S — CID 114122156

IUPAC4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
SMILESCSC1CCCC1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2S/c1-18-7-4-2-3-6(7)14-10-8(15(16)17)9(11)12-5-13-10/h5-7H,2-4H2,1H3,(H3,11,12,13,14)
InChIKeyQZISQLYAKHMYQU-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.66
Rot. Bonds4

About 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine

4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 114122156) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
PubChem CID114122156
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
SMILESCSC1CCCC1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O2S/c1-18-7-4-2-3-6(7)14-10-8(15(16)17)9(11)12-5-13-10/h5-7H,2-4H2,1H3,(H3,11,12,13,14)
InChIKeyQZISQLYAKHMYQU-UHFFFAOYSA-N
XLogP1.66
TPSA106.97 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 ≤ 51.66
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-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 80805623
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
6-hydrazinyl-N-(2-methylsulfanylcyclopentyl)-3-nitropyridin-2-amine
CID 114122174
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
CID 114121297

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine (CID 114122156) is 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine is CSC1CCCC1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is QZISQLYAKHMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-18-7-4-2-3-6(7)14-10-8(15(16)17)9(11)12-5-13-10/h5-7H,2-4H2,1H3,(H3,11,12,13,14).
What are the key properties of 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 269.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 114122156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).