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

C17H22N4O4S — CID 44827563

IUPACN-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1cnc2c(c1SCC(=O)NCC1CCCO1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22N4O4S/c1-10-7-19-15-13(16(23)21(3)17(24)20(15)2)14(10)26-9-12(22)18-8-11-5-4-6-25-11/h7,11H,4-6,8-9H2,1-3H3,(H,18,22)
InChIKeyUKUFCAUNHZFSFJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.33
Rot. Bonds5

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

N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 44827563) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID44827563
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1cnc2c(c1SCC(=O)NCC1CCCO1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22N4O4S/c1-10-7-19-15-13(16(23)21(3)17(24)20(15)2)14(10)26-9-12(22)18-8-11-5-4-6-25-11/h7,11H,4-6,8-9H2,1-3H3,(H,18,22)
InChIKeyUKUFCAUNHZFSFJ-UHFFFAOYSA-N
XLogP0.33
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41411076
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 939665
2-[7-(4-ethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40863111
2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 41084970
2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40774732
1,3,7-trimethyl-2,4-dioxo-N-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 53007734
2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 43935887
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333
4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide
CID 18585301
N-(4-fluorophenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424287
2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41459678
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 18561744

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide (CID 44827563) is N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide is Cc1cnc2c(c1SCC(=O)NCC1CCCO1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is UKUFCAUNHZFSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-10-7-19-15-13(16(23)21(3)17(24)20(15)2)14(10)26-9-12(22)18-8-11-5-4-6-25-11/h7,11H,4-6,8-9H2,1-3H3,(H,18,22).
What are the key properties of N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide?
N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 378.45 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 44827563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).