4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid

C18H20ClN5O3S — CID 118378328

IUPAC4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C18H20ClN5O3S/c1-11(23-27-13-3-6-20-15(19)9-13)14-10-21-17(28-2)22-16(14)12-4-7-24(8-5-12)18(25)26/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,25,26)
InChIKeyWHZKEBUKYSJTSX-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.91
Rot. Bonds5

About 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid

4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 118378328) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
PubChem CID118378328
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C18H20ClN5O3S/c1-11(23-27-13-3-6-20-15(19)9-13)14-10-21-17(28-2)22-16(14)12-4-7-24(8-5-12)18(25)26/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,25,26)
InChIKeyWHZKEBUKYSJTSX-UHFFFAOYSA-N
XLogP3.91
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid (CID 118378328) is 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid is CSc1ncc(C(C)=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is WHZKEBUKYSJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-11(23-27-13-3-6-20-15(19)9-13)14-10-21-17(28-2)22-16(14)12-4-7-24(8-5-12)18(25)26/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid?
4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 421.91 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118378328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).