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

C26H29FN4O2 — CID 53031291

IUPAC2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H29FN4O2/c1-3-30(4-2)24(32)18-31-25(20-10-12-21(27)13-11-20)28-23-17-29(15-14-22(23)26(31)33)16-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3
InChIKeyKBQBKLBDIDLDNA-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.48
Rot. Bonds7

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

2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide (PubChem CID 53031291) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide
PubChem CID53031291
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H29FN4O2/c1-3-30(4-2)24(32)18-31-25(20-10-12-21(27)13-11-20)28-23-17-29(15-14-22(23)26(31)33)16-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3
InChIKeyKBQBKLBDIDLDNA-UHFFFAOYSA-N
XLogP3.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide (CID 53031291) is 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide?
The InChIKey is KBQBKLBDIDLDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-30(4-2)24(32)18-31-25(20-10-12-21(27)13-11-20)28-23-17-29(15-14-22(23)26(31)33)16-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3.
What are the key properties of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide?
2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide has a molecular weight of 448.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 53031291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).