3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C14H21N3O2S — CID 79654341

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1ccnc(SC2CCC(NC(C)C)(C(=O)O)C2)n1
InChIInChI=1S/C14H21N3O2S/c1-9(2)17-14(12(18)19)6-4-11(8-14)20-13-15-7-5-10(3)16-13/h5,7,9,11,17H,4,6,8H2,1-3H3,(H,18,19)
InChIKeyXCESHOHHAMUMIA-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.25
Rot. Bonds5

About 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79654341) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79654341
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1ccnc(SC2CCC(NC(C)C)(C(=O)O)C2)n1
InChIInChI=1S/C14H21N3O2S/c1-9(2)17-14(12(18)19)6-4-11(8-14)20-13-15-7-5-10(3)16-13/h5,7,9,11,17H,4,6,8H2,1-3H3,(H,18,19)
InChIKeyXCESHOHHAMUMIA-UHFFFAOYSA-N
XLogP2.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653898
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 102925791
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
[3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propylamino)cyclopentyl]methanol
CID 79647604
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79645467
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633596
1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 79636794
methyl 1-(methylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654095
(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid
CID 131913501
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 79654188

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79654341) is 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is Cc1ccnc(SC2CCC(NC(C)C)(C(=O)O)C2)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is XCESHOHHAMUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)17-14(12(18)19)6-4-11(8-14)20-13-15-7-5-10(3)16-13/h5,7,9,11,17H,4,6,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).