N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C17H21N3O3S — CID 135713659

IUPACN-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)cc1
InChIInChI=1S/C17H21N3O3S/c1-3-12-4-6-13(7-5-12)19-15(22)10-24-17-18-11(2)14(8-9-21)16(23)20-17/h4-7,21H,3,8-10H2,1-2H3,(H,19,22)(H,18,20,23)
InChIKeyHLPIQJDTCBRNPK-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.91
Rot. Bonds7

About N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135713659) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135713659
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)cc1
InChIInChI=1S/C17H21N3O3S/c1-3-12-4-6-13(7-5-12)19-15(22)10-24-17-18-11(2)14(8-9-21)16(23)20-17/h4-7,21H,3,8-10H2,1-2H3,(H,19,22)(H,18,20,23)
InChIKeyHLPIQJDTCBRNPK-UHFFFAOYSA-N
XLogP1.91
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135713659) is N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is HLPIQJDTCBRNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-12-4-6-13(7-5-12)19-15(22)10-24-17-18-11(2)14(8-9-21)16(23)20-17/h4-7,21H,3,8-10H2,1-2H3,(H,19,22)(H,18,20,23).
What are the key properties of N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135713659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).