tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate

C16H18ClN5O2S2 — CID 58263737

IUPACtert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
SMILESCC(C)(C)OC(=O)CCCSc1nc(Cl)cc(Nc2ncc(C#N)s2)n1
InChIInChI=1S/C16H18ClN5O2S2/c1-16(2,3)24-13(23)5-4-6-25-15-20-11(17)7-12(22-15)21-14-19-9-10(8-18)26-14/h7,9H,4-6H2,1-3H3,(H,19,20,21,22)
InChIKeyMDBSDGOGBMGTGI-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate

tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate (PubChem CID 58263737) has the molecular formula C16H18ClN5O2S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
PubChem CID58263737
Molecular FormulaC16H18ClN5O2S2
Molecular Weight411.94 g/mol
Exact Mass411.06
IUPAC Nametert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
SMILESCC(C)(C)OC(=O)CCCSc1nc(Cl)cc(Nc2ncc(C#N)s2)n1
InChIInChI=1S/C16H18ClN5O2S2/c1-16(2,3)24-13(23)5-4-6-25-15-20-11(17)7-12(22-15)21-14-19-9-10(8-18)26-14/h7,9H,4-6H2,1-3H3,(H,19,20,21,22)
InChIKeyMDBSDGOGBMGTGI-UHFFFAOYSA-N
XLogP4.42
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate with MolForge

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Related Compounds

tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate
CID 86653417
CID 20770457
CID 20770457
2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 86644131
N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 86653416
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]-1,3-thiazole-5-carbonitrile
CID 142892805
1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea
CID 90603690
2-chloro-N-(5-cyano-1,3-thiazol-2-yl)acetamide
CID 166432032
4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
CID 87256398
tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
CID 160818081
N-[6-(2-aminoethoxy)-2-ethylpyrimidin-4-yl]-5-cyclobutyl-1,3-thiazol-2-amine;tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate;hydrochloride
CID 167556796
(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
CID 46226290
2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 87696675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate?
The IUPAC name of tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate (CID 58263737) is tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate is CC(C)(C)OC(=O)CCCSc1nc(Cl)cc(Nc2ncc(C#N)s2)n1.
What is the InChIKey of tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate?
The InChIKey is MDBSDGOGBMGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S2/c1-16(2,3)24-13(23)5-4-6-25-15-20-11(17)7-12(22-15)21-14-19-9-10(8-18)26-14/h7,9H,4-6H2,1-3H3,(H,19,20,21,22).
What are the key properties of tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate?
tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate has a molecular weight of 411.94 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 58263737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).