2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol

C15H18N4O3S — CID 23493167

IUPAC2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3S/c1-3-18(8-9-20)14-13(19(21)22)15(17-10-16-14)23-12-6-4-11(2)5-7-12/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyUCWXMKJTIRLSHC-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.66
Rot. Bonds7

About 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol

2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 23493167) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID23493167
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3S/c1-3-18(8-9-20)14-13(19(21)22)15(17-10-16-14)23-12-6-4-11(2)5-7-12/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyUCWXMKJTIRLSHC-UHFFFAOYSA-N
XLogP2.66
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493265
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493217
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol (CID 23493167) is 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol is CCN(CCO)c1ncnc(Sc2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is UCWXMKJTIRLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-18(8-9-20)14-13(19(21)22)15(17-10-16-14)23-12-6-4-11(2)5-7-12/h4-7,10,20H,3,8-9H2,1-2H3.
What are the key properties of 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol?
2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 334.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 23493167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).