benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate

C24H21N3O4 — CID 41240429

IUPACbenzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate
SMILESCc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H21N3O4/c1-17-9-11-18(12-10-17)14-27-23(29)22-20(8-5-13-25-22)26(24(27)30)15-21(28)31-16-19-6-3-2-4-7-19/h2-13H,14-16H2,1H3
InChIKeyRXIDBFCLVUSSEI-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.66
Rot. Bonds6

About benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate

benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate (PubChem CID 41240429) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate
PubChem CID41240429
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namebenzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate
SMILESCc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H21N3O4/c1-17-9-11-18(12-10-17)14-27-23(29)22-20(8-5-13-25-22)26(24(27)30)15-21(28)31-16-19-6-3-2-4-7-19/h2-13H,14-16H2,1H3
InChIKeyRXIDBFCLVUSSEI-UHFFFAOYSA-N
XLogP2.66
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2,4-dioxo-3-{6-oxo-6-[(pyridin-2-ylmethyl)amino]hexyl}-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3243178
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 24687195
methyl 2-({[7-[(2-pyridinylcarbonyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)benzoate
CID 24817752
benzyl 2-(2,4-dioxo-3-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,2-d]pyrimidin-1(2H)-yl)acetate
CID 16841992
3-(4-methoxybenzyl)-1-(4-(trifluoromethyl)benzyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 18569438
Ethyl 2-(2-{3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropteridin-1-yl}acetamido)benzoate
CID 27371875
methyl 4-((2,4-dioxo-3-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,2-d]pyrimidin-1(2H)-yl)methyl)benzoate
CID 16842009
methyl 4-((3-(4-methoxybenzyl)-2,4-dioxo-3,4-dihydropyrido[3,2-d]pyrimidin-1(2H)-yl)methyl)benzoate
CID 18569445
methyl 4-(2-(3-(4-chlorobenzyl)-2,4-dioxo-3,4-dihydropyrido[3,2-d]pyrimidin-1(2H)-yl)acetamido)benzoate
CID 18569510
2-(3-(4-methylbenzyl)-2,4-dioxo-3,4-dihydropyrido[3,2-d]pyrimidin-1(2H)-yl)-N-phenylacetamide
CID 41240396
1,3-bis(4-methylbenzyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 41240424
1-(2-fluorobenzyl)-3-(4-methoxybenzyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 18569439

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate (CID 41240429) is benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate is Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)OCc3ccccc3)c2=O)cc1.
What is the InChIKey of benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate?
The InChIKey is RXIDBFCLVUSSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-17-9-11-18(12-10-17)14-27-23(29)22-20(8-5-13-25-22)26(24(27)30)15-21(28)31-16-19-6-3-2-4-7-19/h2-13H,14-16H2,1H3.
What are the key properties of benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate?
benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate has a molecular weight of 415.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 41240429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).