3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C13H19N3O3S — CID 79653898

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Sc2nccc(=O)[nH]2)C1
InChIInChI=1S/C13H19N3O3S/c1-8(2)16-13(11(18)19)5-3-9(7-13)20-12-14-6-4-10(17)15-12/h4,6,8-9,16H,3,5,7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyMZNQXIUEJXCMCZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.24
Rot. Bonds5

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79653898) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79653898
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Sc2nccc(=O)[nH]2)C1
InChIInChI=1S/C13H19N3O3S/c1-8(2)16-13(11(18)19)5-3-9(7-13)20-12-14-6-4-10(17)15-12/h4,6,8-9,16H,3,5,7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyMZNQXIUEJXCMCZ-UHFFFAOYSA-N
XLogP1.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654341
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633596
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 102925791
1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654001
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79645467
2-[3-(ethylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one
CID 64717791
2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one
CID 79863172
1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79646456
1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 106925068
1-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxamide
CID 79635325

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79653898) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCC(Sc2nccc(=O)[nH]2)C1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is MZNQXIUEJXCMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8(2)16-13(11(18)19)5-3-9(7-13)20-12-14-6-4-10(17)15-12/h4,6,8-9,16H,3,5,7H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79653898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).