N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide

C20H22N4O3S — CID 7424298

IUPACN-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H22N4O3S/c1-12-5-7-14(8-6-12)10-21-15(25)11-28-17-13(2)9-22-18-16(17)19(26)24(4)20(27)23(18)3/h5-9H,10-11H2,1-4H3,(H,21,25)
InChIKeyFIYHMPHQMVXXSE-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.66
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide

N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 7424298) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID7424298
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H22N4O3S/c1-12-5-7-14(8-6-12)10-21-15(25)11-28-17-13(2)9-22-18-16(17)19(26)24(4)20(27)23(18)3/h5-9H,10-11H2,1-4H3,(H,21,25)
InChIKeyFIYHMPHQMVXXSE-UHFFFAOYSA-N
XLogP1.66
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide (CID 7424298) is N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide is Cc1ccc(CNC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is FIYHMPHQMVXXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-5-7-14(8-6-12)10-21-15(25)11-28-17-13(2)9-22-18-16(17)19(26)24(4)20(27)23(18)3/h5-9H,10-11H2,1-4H3,(H,21,25).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 398.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 7424298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).