2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid

C16H16ClN3O2S — CID 155560868

IUPAC2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)
InChIKeyBPCUCWYWVVQEIW-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 155560868) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID155560868
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)
InChIKeyBPCUCWYWVVQEIW-UHFFFAOYSA-N
XLogP3.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid with MolForge

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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-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetic acid
CID 24828806
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
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179909
Ethyl 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoate
CID 44593531
Ethyl 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)-2-phenylacetate
CID 24971273

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid (CID 155560868) is 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1.
What is the InChIKey of 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is BPCUCWYWVVQEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 349.84 g/mol, XLogP of 3.93, 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-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 155560868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).