2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide

C25H27FN4O2 — CID 50826259

IUPAC2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1nc2c(c(=O)n1CC(=O)Nc1cccc(F)c1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H27FN4O2/c1-17(2)24-28-22-15-29(14-18-7-4-3-5-8-18)12-11-21(22)25(32)30(24)16-23(31)27-20-10-6-9-19(26)13-20/h3-10,13,17H,11-12,14-16H2,1-2H3,(H,27,31)
InChIKeyPDIQHJXMHZIQCA-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.70
Rot. Bonds6

About 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide

2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide (PubChem CID 50826259) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide
PubChem CID50826259
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1nc2c(c(=O)n1CC(=O)Nc1cccc(F)c1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C25H27FN4O2/c1-17(2)24-28-22-15-29(14-18-7-4-3-5-8-18)12-11-21(22)25(32)30(24)16-23(31)27-20-10-6-9-19(26)13-20/h3-10,13,17H,11-12,14-16H2,1-2H3,(H,27,31)
InChIKeyPDIQHJXMHZIQCA-UHFFFAOYSA-N
XLogP3.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide (CID 50826259) is 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide is CC(C)c1nc2c(c(=O)n1CC(=O)Nc1cccc(F)c1)CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide?
The InChIKey is PDIQHJXMHZIQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17(2)24-28-22-15-29(14-18-7-4-3-5-8-18)12-11-21(22)25(32)30(24)16-23(31)27-20-10-6-9-19(26)13-20/h3-10,13,17H,11-12,14-16H2,1-2H3,(H,27,31).
What are the key properties of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide?
2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 50826259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).