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

C23H19F2N5O4S — CID 165398120

IUPACethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2nc(-n3c(C)cc(OCc4ncc(F)cc4F)cc3=O)c(C)s2)n1
InChIInChI=1S/C23H19F2N5O4S/c1-4-33-23(32)20-26-6-5-17(28-20)22-29-21(13(3)35-22)30-12(2)7-15(9-19(30)31)34-11-18-16(25)8-14(24)10-27-18/h5-10H,4,11H2,1-3H3
InChIKeyMIQNFKPGWCXNLL-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.80
Rot. Bonds7

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

ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate (PubChem CID 165398120) has the molecular formula C23H19F2N5O4S and a molecular weight of 499.50 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate
PubChem CID165398120
Molecular FormulaC23H19F2N5O4S
Molecular Weight499.50 g/mol
Exact Mass499.11
IUPAC Nameethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2nc(-n3c(C)cc(OCc4ncc(F)cc4F)cc3=O)c(C)s2)n1
InChIInChI=1S/C23H19F2N5O4S/c1-4-33-23(32)20-26-6-5-17(28-20)22-29-21(13(3)35-22)30-12(2)7-15(9-19(30)31)34-11-18-16(25)8-14(24)10-27-18/h5-10H,4,11H2,1-3H3
InChIKeyMIQNFKPGWCXNLL-UHFFFAOYSA-N
XLogP3.80
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate (CID 165398120) is ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(-c2nc(-n3c(C)cc(OCc4ncc(F)cc4F)cc3=O)c(C)s2)n1.
What is the InChIKey of ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
The InChIKey is MIQNFKPGWCXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S/c1-4-33-23(32)20-26-6-5-17(28-20)22-29-21(13(3)35-22)30-12(2)7-15(9-19(30)31)34-11-18-16(25)8-14(24)10-27-18/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate?
ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[(3,5-difluoro-2-pyridinyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-5-methyl-1,3-thiazol-2-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 165398120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).