tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C18H18BrClFN3O2 — CID 58865965

IUPACtert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)nc(-c3cc(Cl)ccc3F)nc2C1
InChIInChI=1S/C18H18BrClFN3O2/c1-18(2,3)26-17(25)24-7-6-11-14(9-24)22-16(23-15(11)19)12-8-10(20)4-5-13(12)21/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOXZFDKDCUCRVOT-UHFFFAOYSA-N
MW442.72 g/mol
LogP4.99
Rot. Bonds1

About tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 58865965) has the molecular formula C18H18BrClFN3O2 and a molecular weight of 442.72 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID58865965
Molecular FormulaC18H18BrClFN3O2
Molecular Weight442.72 g/mol
Exact Mass441.03
IUPAC Nametert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)nc(-c3cc(Cl)ccc3F)nc2C1
InChIInChI=1S/C18H18BrClFN3O2/c1-18(2,3)26-17(25)24-7-6-11-14(9-24)22-16(23-15(11)19)12-8-10(20)4-5-13(12)21/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOXZFDKDCUCRVOT-UHFFFAOYSA-N
XLogP4.99
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 58865965) is tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Br)nc(-c3cc(Cl)ccc3F)nc2C1.
What is the InChIKey of tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is OXZFDKDCUCRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFN3O2/c1-18(2,3)26-17(25)24-7-6-11-14(9-24)22-16(23-15(11)19)12-8-10(20)4-5-13(12)21/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 442.72 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(5-chloro-2-fluorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58865965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).