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

C27H32N4O2 — CID 53143469

IUPAC2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide
SMILESCCc1nc2c(c(=O)n1CC(=O)NCc1ccc(C)c(C)c1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C27H32N4O2/c1-4-25-29-24-12-13-30(16-21-8-6-5-7-9-21)17-23(24)27(33)31(25)18-26(32)28-15-22-11-10-19(2)20(3)14-22/h5-11,14H,4,12-13,15-18H2,1-3H3,(H,28,32)
InChIKeyKFSWBUHTWGQZJI-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.30
Rot. Bonds7

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

2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide (PubChem CID 53143469) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide
PubChem CID53143469
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide
SMILESCCc1nc2c(c(=O)n1CC(=O)NCc1ccc(C)c(C)c1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C27H32N4O2/c1-4-25-29-24-12-13-30(16-21-8-6-5-7-9-21)17-23(24)27(33)31(25)18-26(32)28-15-22-11-10-19(2)20(3)14-22/h5-11,14H,4,12-13,15-18H2,1-3H3,(H,28,32)
InChIKeyKFSWBUHTWGQZJI-UHFFFAOYSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide?
The IUPAC name of 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide (CID 53143469) is 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide?
The canonical SMILES for 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide is CCc1nc2c(c(=O)n1CC(=O)NCc1ccc(C)c(C)c1)CN(Cc1ccccc1)CC2.
What is the InChIKey of 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide?
The InChIKey is KFSWBUHTWGQZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-25-29-24-12-13-30(16-21-8-6-5-7-9-21)17-23(24)27(33)31(25)18-26(32)28-15-22-11-10-19(2)20(3)14-22/h5-11,14H,4,12-13,15-18H2,1-3H3,(H,28,32).
What are the key properties of 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide?
2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide has a molecular weight of 444.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-2-ethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-[(3,4-dimethylphenyl)methyl]acetamide is sourced from PubChem (CID 53143469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).