methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

C25H28N4O5 — CID 156590093

IUPACmethyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N(Cc3ccc(C)cc3)C(=O)C3NCCCC32)cc1
InChIInChI=1S/C25H28N4O5/c1-16-5-7-17(8-6-16)14-29-23(31)22-20(4-3-13-26-22)28(25(29)33)15-21(30)27-19-11-9-18(10-12-19)24(32)34-2/h5-12,20,22,26H,3-4,13-15H2,1-2H3,(H,27,30)
InChIKeyTYBLGWBHTJGQDC-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 156590093) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID156590093
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namemethyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N(Cc3ccc(C)cc3)C(=O)C3NCCCC32)cc1
InChIInChI=1S/C25H28N4O5/c1-16-5-7-17(8-6-16)14-29-23(31)22-20(4-3-13-26-22)28(25(29)33)15-21(30)27-19-11-9-18(10-12-19)24(32)34-2/h5-12,20,22,26H,3-4,13-15H2,1-2H3,(H,27,30)
InChIKeyTYBLGWBHTJGQDC-UHFFFAOYSA-N
XLogP2.31
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156589793
N-(4-chlorophenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340438
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73451765
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
N-(3-acetamidophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 156590159
methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
CID 167999756
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340327
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 73340435
1-[2-(4-ethylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 167997761
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 156590126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 156590093) is methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)N(Cc3ccc(C)cc3)C(=O)C3NCCCC32)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is TYBLGWBHTJGQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16-5-7-17(8-6-16)14-29-23(31)22-20(4-3-13-26-22)28(25(29)33)15-21(30)27-19-11-9-18(10-12-19)24(32)34-2/h5-12,20,22,26H,3-4,13-15H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 464.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 156590093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).