tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate

C22H28ClN5O3S — CID 140688876

IUPACtert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H28ClN5O3S/c1-14(27-31-16-6-9-24-18(23)12-16)17-13-25-20(32-5)26-19(17)15-7-10-28(11-8-15)21(29)30-22(2,3)4/h6,9,12-13,15H,7-8,10-11H2,1-5H3
InChIKeySUNSOBDNDSNQEJ-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688876) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID140688876
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Nametert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H28ClN5O3S/c1-14(27-31-16-6-9-24-18(23)12-16)17-13-25-20(32-5)26-19(17)15-7-10-28(11-8-15)21(29)30-22(2,3)4/h6,9,12-13,15H,7-8,10-11H2,1-5H3
InChIKeySUNSOBDNDSNQEJ-UHFFFAOYSA-N
XLogP5.16
TPSA89.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate (CID 140688876) is tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate is CSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is SUNSOBDNDSNQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-14(27-31-16-6-9-24-18(23)12-16)17-13-25-20(32-5)26-19(17)15-7-10-28(11-8-15)21(29)30-22(2,3)4/h6,9,12-13,15H,7-8,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 478.02 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).