ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate

C23H18ClF2N5O4S — CID 165398353

IUPACethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2nc(-n3c(C)cc(OCc4ncc(F)cc4F)c(Cl)c3=O)c(C)s2)n1
InChIInChI=1S/C23H18ClF2N5O4S/c1-4-34-23(33)19-27-6-5-15(29-19)21-30-20(12(3)36-21)31-11(2)7-17(18(24)22(31)32)35-10-16-14(26)8-13(25)9-28-16/h5-9H,4,10H2,1-3H3
InChIKeyGISQSOSYJHXDCR-UHFFFAOYSA-N
MW533.94 g/mol
LogP4.45
Rot. Bonds7

About ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate

ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate (PubChem CID 165398353) has the molecular formula C23H18ClF2N5O4S and a molecular weight of 533.94 g/mol. Its IUPAC name is ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate
PubChem CID165398353
Molecular FormulaC23H18ClF2N5O4S
Molecular Weight533.94 g/mol
Exact Mass533.07
IUPAC Nameethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2nc(-n3c(C)cc(OCc4ncc(F)cc4F)c(Cl)c3=O)c(C)s2)n1
InChIInChI=1S/C23H18ClF2N5O4S/c1-4-34-23(33)19-27-6-5-15(29-19)21-30-20(12(3)36-21)31-11(2)7-17(18(24)22(31)32)35-10-16-14(26)8-13(25)9-28-16/h5-9H,4,10H2,1-3H3
InChIKeyGISQSOSYJHXDCR-UHFFFAOYSA-N
XLogP4.45
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.94
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate (CID 165398353) is ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(-c2nc(-n3c(C)cc(OCc4ncc(F)cc4F)c(Cl)c3=O)c(C)s2)n1.
What is the InChIKey of ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
The InChIKey is GISQSOSYJHXDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4S/c1-4-34-23(33)19-27-6-5-15(29-19)21-30-20(12(3)36-21)31-11(2)7-17(18(24)22(31)32)35-10-16-14(26)8-13(25)9-28-16/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate has a molecular weight of 533.94 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 165398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).