2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C22H20N4O3S — CID 16841976

IUPAC2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C22H20N4O3S/c1-15-6-8-16(9-7-15)12-24-19(27)14-25-18-5-2-10-23-20(18)21(28)26(22(25)29)13-17-4-3-11-30-17/h2-11H,12-14H2,1H3,(H,24,27)
InChIKeyAWYPIMWADQIKLR-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.29
Rot. Bonds6

About 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 16841976) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID16841976
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C22H20N4O3S/c1-15-6-8-16(9-7-15)12-24-19(27)14-25-18-5-2-10-23-20(18)21(28)26(22(25)29)13-17-4-3-11-30-17/h2-11H,12-14H2,1H3,(H,24,27)
InChIKeyAWYPIMWADQIKLR-UHFFFAOYSA-N
XLogP2.29
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 16841976) is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is AWYPIMWADQIKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-15-6-8-16(9-7-15)12-24-19(27)14-25-18-5-2-10-23-20(18)21(28)26(22(25)29)13-17-4-3-11-30-17/h2-11H,12-14H2,1H3,(H,24,27).
What are the key properties of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16841976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).