tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate

C15H23N3O3S — CID 137137137

IUPACtert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
SMILESCSc1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-5-6-10(9-18)11-8-12(19)17-13(16-11)22-4/h8,10H,5-7,9H2,1-4H3,(H,16,17,19)/t10-/m0/s1
InChIKeyVVPAWRLTCYYASR-JTQLQIEISA-N
MW325.43 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 137137137) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID137137137
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
SMILESCSc1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-5-6-10(9-18)11-8-12(19)17-13(16-11)22-4/h8,10H,5-7,9H2,1-4H3,(H,16,17,19)/t10-/m0/s1
InChIKeyVVPAWRLTCYYASR-JTQLQIEISA-N
XLogP2.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopentyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135947962
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 158331380
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 157052045
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl 3-(6-hydroxyimidazo[1,2-a]pyridin-2-yl)piperidine-1-carboxylate
CID 130407265
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate (CID 137137137) is tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate is CSc1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(=O)[nH]1.
What is the InChIKey of tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is VVPAWRLTCYYASR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-5-6-10(9-18)11-8-12(19)17-13(16-11)22-4/h8,10H,5-7,9H2,1-4H3,(H,16,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 137137137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).