2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid

C15H14ClN3O2S — CID 24828806

IUPAC2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIInChI=1S/C15H14ClN3O2S/c16-12-7-13(19-15(18-12)22-8-14(20)21)17-11-6-2-4-9-3-1-5-10(9)11/h2,4,6-7H,1,3,5,8H2,(H,20,21)(H,17,18,19)
InChIKeyOGXCCWPSBAOWEN-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.54
Rot. Bonds5

About 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 24828806) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID24828806
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIInChI=1S/C15H14ClN3O2S/c16-12-7-13(19-15(18-12)22-8-14(20)21)17-11-6-2-4-9-3-1-5-10(9)11/h2,4,6-7H,1,3,5,8H2,(H,20,21)(H,17,18,19)
InChIKeyOGXCCWPSBAOWEN-UHFFFAOYSA-N
XLogP3.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pirinixic Acid
CID 5694
2-((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)-N-(2-hydroxyethyl)acetamide
CID 68851
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CID 24816385
Aronixil
CID 170355
2-[4-Chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
CID 155560868
ethyl 2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetate
CID 24971272
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)propanoic acid
CID 11978565
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)-2-methylpropanoic acid
CID 11978570
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid
CID 24816384
Ethyl 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoate
CID 44593531
2-[4-Chloro-6-(3-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 76324599
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)decanoic acid
CID 24828801

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid (CID 24828806) is 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1.
What is the InChIKey of 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is OGXCCWPSBAOWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c16-12-7-13(19-15(18-12)22-8-14(20)21)17-11-6-2-4-9-3-1-5-10(9)11/h2,4,6-7H,1,3,5,8H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 335.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 24828806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).