2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C27H28N4O5 — CID 20879799

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1OC
InChIInChI=1S/C27H28N4O5/c1-18-6-8-20(9-7-18)16-29-24(32)17-31-25-21(5-4-13-28-25)26(33)30(27(31)34)14-12-19-10-11-22(35-2)23(15-19)36-3/h4-11,13,15H,12,14,16-17H2,1-3H3,(H,29,32)
InChIKeyVEQRAFSSTFHNRB-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.44
Rot. Bonds9

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 20879799) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID20879799
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1OC
InChIInChI=1S/C27H28N4O5/c1-18-6-8-20(9-7-18)16-29-24(32)17-31-25-21(5-4-13-28-25)26(33)30(27(31)34)14-12-19-10-11-22(35-2)23(15-19)36-3/h4-11,13,15H,12,14,16-17H2,1-3H3,(H,29,32)
InChIKeyVEQRAFSSTFHNRB-UHFFFAOYSA-N
XLogP2.44
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 20879799) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is VEQRAFSSTFHNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-18-6-8-20(9-7-18)16-29-24(32)17-31-25-21(5-4-13-28-25)26(33)30(27(31)34)14-12-19-10-11-22(35-2)23(15-19)36-3/h4-11,13,15H,12,14,16-17H2,1-3H3,(H,29,32).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 20879799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).