tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

C18H16ClF2N3O3 — CID 177322264

IUPACtert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2-c2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H16ClF2N3O3/c1-18(2,3)27-17(26)24-7-6-11-13(10-5-4-9(20)8-12(10)21)22-16(19)23-14(11)15(24)25/h4-5,8H,6-7H2,1-3H3
InChIKeyCDXKOVDKDQVIBY-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 177322264) has the molecular formula C18H16ClF2N3O3 and a molecular weight of 395.79 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID177322264
Molecular FormulaC18H16ClF2N3O3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Nametert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2-c2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H16ClF2N3O3/c1-18(2,3)27-17(26)24-7-6-11-13(10-5-4-9(20)8-12(10)21)22-16(19)23-14(11)15(24)25/h4-5,8H,6-7H2,1-3H3
InChIKeyCDXKOVDKDQVIBY-UHFFFAOYSA-N
XLogP4.01
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 177322264) is tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2-c2ccc(F)cc2F)C1=O.
What is the InChIKey of tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CDXKOVDKDQVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3/c1-18(2,3)27-17(26)24-7-6-11-13(10-5-4-9(20)8-12(10)21)22-16(19)23-14(11)15(24)25/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 395.79 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 177322264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).