6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

C18H22N2O3S — CID 135541950

IUPAC6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)O)n1
InChIInChI=1S/C18H22N2O3S/c1-13(14-8-4-2-5-9-14)15-12-16(21)20-18(19-15)24-11-7-3-6-10-17(22)23/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyPMFVQJMUQSKFPN-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.66
Rot. Bonds9

About 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid

6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (PubChem CID 135541950) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
PubChem CID135541950
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)O)n1
InChIInChI=1S/C18H22N2O3S/c1-13(14-8-4-2-5-9-14)15-12-16(21)20-18(19-15)24-11-7-3-6-10-17(22)23/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyPMFVQJMUQSKFPN-UHFFFAOYSA-N
XLogP3.66
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid with MolForge

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Related Compounds

ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
CID 135541931
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135477233
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
CID 135471539
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360
5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
CID 82147496

Frequently Asked Questions

What is the IUPAC name of 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The IUPAC name of 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (CID 135541950) is 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The canonical SMILES for 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is CC(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)O)n1.
What is the InChIKey of 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The InChIKey is PMFVQJMUQSKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(14-8-4-2-5-9-14)15-12-16(21)20-18(19-15)24-11-7-3-6-10-17(22)23/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 135541950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).