(2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H23F4N3O3 — CID 25096720

IUPAC(2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2
InChIInChI=1S/C26H23F4N3O3/c1-16-31-20-15-32(24(35)36-21-14-25(27,28)26(21,29)30)13-12-19(20)23(34)33(16)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21-22H,12-15H2,1H3
InChIKeyXKEAFPQCJZMTRD-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.73
Rot. Bonds4

About (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

(2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096720) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096720
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Name(2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2
InChIInChI=1S/C26H23F4N3O3/c1-16-31-20-15-32(24(35)36-21-14-25(27,28)26(21,29)30)13-12-19(20)23(34)33(16)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21-22H,12-15H2,1H3
InChIKeyXKEAFPQCJZMTRD-UHFFFAOYSA-N
XLogP4.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096720) is (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC1CC(F)(F)C1(F)F)C2.
What is the InChIKey of (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is XKEAFPQCJZMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-16-31-20-15-32(24(35)36-21-14-25(27,28)26(21,29)30)13-12-19(20)23(34)33(16)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21-22H,12-15H2,1H3.
What are the key properties of (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
(2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 501.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3-tetrafluorocyclobutyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).