(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid

C11H16N2O3S — CID 135702301

IUPAC(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
SMILESCCCC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-8(10(15)16)17-11-12-7(2)6-9(14)13-11/h6,8H,3-5H2,1-2H3,(H,15,16)(H,12,13,14)/t8-/m1/s1
InChIKeyRLNVRFAFRGLCKK-MRVPVSSYSA-N
MW256.33 g/mol
LogP1.81
Rot. Bonds6

About (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid

(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid (PubChem CID 135702301) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
PubChem CID135702301
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
SMILESCCCC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-8(10(15)16)17-11-12-7(2)6-9(14)13-11/h6,8H,3-5H2,1-2H3,(H,15,16)(H,12,13,14)/t8-/m1/s1
InChIKeyRLNVRFAFRGLCKK-MRVPVSSYSA-N
XLogP1.81
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 135554801
methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate
CID 136808407
N-[2-(butylamino)-2-oxoethyl]-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 137253326
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135700646
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135414576
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate
CID 136908450
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 163326048

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
The IUPAC name of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid (CID 135702301) is (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
The canonical SMILES for (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid is CCCC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
The InChIKey is RLNVRFAFRGLCKK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-5-8(10(15)16)17-11-12-7(2)6-9(14)13-11/h6,8H,3-5H2,1-2H3,(H,15,16)(H,12,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid?
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 135702301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).