methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate

C16H17N3O5 — CID 73376092

IUPACmethyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)C1CC(=O)NC2C1C(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C16H17N3O5/c1-24-15(22)10-7-11(20)17-13-12(10)14(21)18-16(23)19(13)8-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,17,20)(H,18,21,23)
InChIKeyFFCCIDLHFQSXRW-UHFFFAOYSA-N
MW331.33 g/mol
LogP-0.01
Rot. Bonds3

About methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate

methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 73376092) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID73376092
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)C1CC(=O)NC2C1C(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C16H17N3O5/c1-24-15(22)10-7-11(20)17-13-12(10)14(21)18-16(23)19(13)8-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,17,20)(H,18,21,23)
InChIKeyFFCCIDLHFQSXRW-UHFFFAOYSA-N
XLogP-0.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
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methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
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CID 11782382
1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925767
1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925780
1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925779
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925777

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 73376092) is methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)C1CC(=O)NC2C1C(=O)NC(=O)N2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FFCCIDLHFQSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-24-15(22)10-7-11(20)17-13-12(10)14(21)18-16(23)19(13)8-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,17,20)(H,18,21,23).
What are the key properties of methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 331.33 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 73376092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).