2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid

C10H14N2O3S — CID 87214306

IUPAC2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-3-4-6(9(14)15)7-5(2)11-10(16)12-8(7)13/h6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyMCPQVPANENJWIE-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.71
Rot. Bonds4

About 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid

2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid (PubChem CID 87214306) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid
PubChem CID87214306
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-3-4-6(9(14)15)7-5(2)11-10(16)12-8(7)13/h6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyMCPQVPANENJWIE-UHFFFAOYSA-N
XLogP1.71
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
CID 686779
Propionic acid, 2-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-
CID 3803998
2-(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)pentanoic acid
CID 66955371
2-(4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-5-yl)pentanoic acid
CID 87214307
(2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 947392
3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-2-methylpropanoic acid
CID 5226945
(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 6546772
(2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 6956854
(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 7403735
2-(4-oxo-6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84081672
2-(6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84081673
2-(6-cyclopropyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 84081674

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid?
The IUPAC name of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid (CID 87214306) is 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid?
The canonical SMILES for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid is CCCC(C(=O)O)c1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid?
The InChIKey is MCPQVPANENJWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-4-6(9(14)15)7-5(2)11-10(16)12-8(7)13/h6H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid?
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 87214306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).