2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C15H22N2O3S — CID 62407401

IUPAC2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCC(C1CCCCC1)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C15H22N2O3S/c1-2-12(11-6-4-3-5-7-11)17-9-8-13(18)16-15(17)21-10-14(19)20/h8-9,11-12H,2-7,10H2,1H3,(H,19,20)
InChIKeyAHXBRFGZFQGEGA-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.95
Rot. Bonds6

About 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62407401) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62407401
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCC(C1CCCCC1)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C15H22N2O3S/c1-2-12(11-6-4-3-5-7-11)17-9-8-13(18)16-15(17)21-10-14(19)20/h8-9,11-12H,2-7,10H2,1H3,(H,19,20)
InChIKeyAHXBRFGZFQGEGA-UHFFFAOYSA-N
XLogP2.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638
2-[1-(2,6-dimethylpiperidin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 83025366
2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 64604729
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405048
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63315961
2-[1-(1-morpholin-4-ylpropan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404524
2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402392
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 63292054
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403103
2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403101

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62407401) is 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is CCC(C1CCCCC1)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is AHXBRFGZFQGEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-12(11-6-4-3-5-7-11)17-9-8-13(18)16-15(17)21-10-14(19)20/h8-9,11-12H,2-7,10H2,1H3,(H,19,20).
What are the key properties of 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 310.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62407401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).