2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol

C8H12N4O3S — CID 80884987

IUPAC2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
SMILESCCNc1ncnc(SCCO)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3S/c1-2-9-7-6(12(14)15)8(11-5-10-7)16-4-3-13/h5,13H,2-4H2,1H3,(H,9,10,11)
InChIKeyJMQDHDKBTHQRNP-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.90
Rot. Bonds6

About 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol

2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol (PubChem CID 80884987) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
PubChem CID80884987
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
SMILESCCNc1ncnc(SCCO)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3S/c1-2-9-7-6(12(14)15)8(11-5-10-7)16-4-3-13/h5,13H,2-4H2,1H3,(H,9,10,11)
InChIKeyJMQDHDKBTHQRNP-UHFFFAOYSA-N
XLogP0.90
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.90
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

6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
CID 80887407
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-methylbutan-1-ol
CID 80843668
2-ethyl-2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 80832997
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991
6-N-ethyl-5-nitro-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848846
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol?
The IUPAC name of 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol (CID 80884987) is 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol.
What is the SMILES notation for 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol?
The canonical SMILES for 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol is CCNc1ncnc(SCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol?
The InChIKey is JMQDHDKBTHQRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-2-9-7-6(12(14)15)8(11-5-10-7)16-4-3-13/h5,13H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol?
2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol has a molecular weight of 244.28 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol is sourced from PubChem (CID 80884987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).