2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C14H21N3O3S — CID 63315961

IUPAC2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(CCn1ccc(=O)nc1SCC(=O)O)C1CCCC1
InChIInChI=1S/C14H21N3O3S/c1-16(11-4-2-3-5-11)8-9-17-7-6-12(18)15-14(17)21-10-13(19)20/h6-7,11H,2-5,8-10H2,1H3,(H,19,20)
InChIKeyJADMHLQBXJIHSV-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.29
Rot. Bonds7

About 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 63315961) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID63315961
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(CCn1ccc(=O)nc1SCC(=O)O)C1CCCC1
InChIInChI=1S/C14H21N3O3S/c1-16(11-4-2-3-5-11)8-9-17-7-6-12(18)15-14(17)21-10-13(19)20/h6-7,11H,2-5,8-10H2,1H3,(H,19,20)
InChIKeyJADMHLQBXJIHSV-UHFFFAOYSA-N
XLogP1.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-Methylpentan-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55070591
2-[1-[2-(Dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55070638
2-[1-(1-Methylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55070683
2-[1-[4-(Dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55070685
2-(1-Heptan-2-yl-4-oxopyrimidin-2-yl)sulfanylacetic acid
CID 55070731
2-(4-Oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid
CID 55071164
2-[1-(4-Methylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55071211
2-[1-(4-Methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55133522
2-[1-(3-Ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 55256385
2-(4-Oxo-1-pentan-3-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62402405
2-(1-Cyclobutyl-4-oxopyrimidin-2-yl)sulfanylacetic acid
CID 62402572
2-[1-[4-(Dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402574

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 63315961) is 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CN(CCn1ccc(=O)nc1SCC(=O)O)C1CCCC1.
What is the InChIKey of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JADMHLQBXJIHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16(11-4-2-3-5-11)8-9-17-7-6-12(18)15-14(17)21-10-13(19)20/h6-7,11H,2-5,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 311.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63315961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).