2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C21H22ClN5O4S — CID 43935887

IUPAC2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccc(Cl)c3)nc2n(C)c1=O
InChIInChI=1S/C21H22ClN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)12-5-3-6-13(22)9-12)32-11-15(28)23-10-14-7-4-8-31-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,23,28)
InChIKeyDYJKJOBKBHUJSH-UHFFFAOYSA-N
MW475.96 g/mol
LogP1.73
Rot. Bonds6

About 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 43935887) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID43935887
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccc(Cl)c3)nc2n(C)c1=O
InChIInChI=1S/C21H22ClN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)12-5-3-6-13(22)9-12)32-11-15(28)23-10-14-7-4-8-31-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,23,28)
InChIKeyDYJKJOBKBHUJSH-UHFFFAOYSA-N
XLogP1.73
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 18561744
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-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333
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
N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827563
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92869820
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
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 40860070
1,3,7-trimethyl-2,4-dioxo-N-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 53007734
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2519146
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
2-[6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97046496

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 43935887) is 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccc(Cl)c3)nc2n(C)c1=O.
What is the InChIKey of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is DYJKJOBKBHUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)12-5-3-6-13(22)9-12)32-11-15(28)23-10-14-7-4-8-31-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,23,28).
What are the key properties of 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 475.96 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 43935887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).