tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H27F2N3O3S — CID 59415212

IUPACtert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H27F2N3O3S/c1-26(2,3)34-25(33)30-14-13-20-21(15-30)29-24(35-4)31(23(20)32)22(16-5-9-18(27)10-6-16)17-7-11-19(28)12-8-17/h5-12,22H,13-15H2,1-4H3
InChIKeyGLZXUYMLFHHHMP-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415212) has the molecular formula C26H27F2N3O3S and a molecular weight of 499.58 g/mol. Its IUPAC name is tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415212
Molecular FormulaC26H27F2N3O3S
Molecular Weight499.58 g/mol
Exact Mass499.17
IUPAC Nametert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H27F2N3O3S/c1-26(2,3)34-25(33)30-14-13-20-21(15-30)29-24(35-4)31(23(20)32)22(16-5-9-18(27)10-6-16)17-7-11-19(28)12-8-17/h5-12,22H,13-15H2,1-4H3
InChIKeyGLZXUYMLFHHHMP-UHFFFAOYSA-N
XLogP5.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415212) is tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is GLZXUYMLFHHHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3S/c1-26(2,3)34-25(33)30-14-13-20-21(15-30)29-24(35-4)31(23(20)32)22(16-5-9-18(27)10-6-16)17-7-11-19(28)12-8-17/h5-12,22H,13-15H2,1-4H3.
What are the key properties of tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).