5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide

C18H16ClN5O3S — CID 173179387

IUPAC5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide
SMILESCSc1cnc(OCCOc2nc(C(N)=O)ncc2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C18H16ClN5O3S/c1-28-13-8-22-18(23-9-13)27-7-6-26-17-14(10-21-16(24-17)15(20)25)11-2-4-12(19)5-3-11/h2-5,8-10H,6-7H2,1H3,(H2,20,25)
InChIKeyKEKUFLIXSYTILH-UHFFFAOYSA-N
MW417.88 g/mol
LogP2.87
Rot. Bonds8

About 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide

5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide (PubChem CID 173179387) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide
PubChem CID173179387
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide
SMILESCSc1cnc(OCCOc2nc(C(N)=O)ncc2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C18H16ClN5O3S/c1-28-13-8-22-18(23-9-13)27-7-6-26-17-14(10-21-16(24-17)15(20)25)11-2-4-12(19)5-3-11/h2-5,8-10H,6-7H2,1H3,(H2,20,25)
InChIKeyKEKUFLIXSYTILH-UHFFFAOYSA-N
XLogP2.87
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide (CID 173179387) is 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide is CSc1cnc(OCCOc2nc(C(N)=O)ncc2-c2ccc(Cl)cc2)nc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
The InChIKey is KEKUFLIXSYTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-28-13-8-22-18(23-9-13)27-7-6-26-17-14(10-21-16(24-17)15(20)25)11-2-4-12(19)5-3-11/h2-5,8-10H,6-7H2,1H3,(H2,20,25).
What are the key properties of 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide has a molecular weight of 417.88 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide is sourced from PubChem (CID 173179387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).