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

C19H18ClN5O5S — CID 173158685

IUPAC5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide
SMILESCOc1ccc(Cl)c(Oc2cnc(C(N)=O)nc2OCCOc2ncc(SC)cn2)c1
InChIInChI=1S/C19H18ClN5O5S/c1-27-11-3-4-13(20)14(7-11)30-15-10-22-17(16(21)26)25-18(15)28-5-6-29-19-23-8-12(31-2)9-24-19/h3-4,7-10H,5-6H2,1-2H3,(H2,21,26)
InChIKeyDPAXRGVPZPUDLN-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.00
Rot. Bonds10

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

5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide (PubChem CID 173158685) has the molecular formula C19H18ClN5O5S and a molecular weight of 463.90 g/mol. Its IUPAC name is 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide
PubChem CID173158685
Molecular FormulaC19H18ClN5O5S
Molecular Weight463.90 g/mol
Exact Mass463.07
IUPAC Name5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide
SMILESCOc1ccc(Cl)c(Oc2cnc(C(N)=O)nc2OCCOc2ncc(SC)cn2)c1
InChIInChI=1S/C19H18ClN5O5S/c1-27-11-3-4-13(20)14(7-11)30-15-10-22-17(16(21)26)25-18(15)28-5-6-29-19-23-8-12(31-2)9-24-19/h3-4,7-10H,5-6H2,1-2H3,(H2,21,26)
InChIKeyDPAXRGVPZPUDLN-UHFFFAOYSA-N
XLogP3.00
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
The IUPAC name of 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide (CID 173158685) is 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide is COc1ccc(Cl)c(Oc2cnc(C(N)=O)nc2OCCOc2ncc(SC)cn2)c1.
What is the InChIKey of 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
The InChIKey is DPAXRGVPZPUDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5S/c1-27-11-3-4-13(20)14(7-11)30-15-10-22-17(16(21)26)25-18(15)28-5-6-29-19-23-8-12(31-2)9-24-19/h3-4,7-10H,5-6H2,1-2H3,(H2,21,26).
What are the key properties of 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide?
5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide has a molecular weight of 463.90 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methoxyphenoxy)-4-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidine-2-carboxamide is sourced from PubChem (CID 173158685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).