N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C22H24ClN5O3S — CID 40860070

IUPACN-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc(Cl)c3)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C22H24ClN5O3S/c1-27-19-17(21(30)28(2)22(27)31)20(26-18(25-19)13-7-4-3-5-8-13)32-12-16(29)24-15-10-6-9-14(23)11-15/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,24,29)
InChIKeyAOFDALKKJLDAGR-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.46
Rot. Bonds5

About N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 40860070) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID40860070
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC NameN-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc(Cl)c3)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C22H24ClN5O3S/c1-27-19-17(21(30)28(2)22(27)31)20(26-18(25-19)13-7-4-3-5-8-13)32-12-16(29)24-15-10-6-9-14(23)11-15/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,24,29)
InChIKeyAOFDALKKJLDAGR-UHFFFAOYSA-N
XLogP3.46
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22581523
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 40859918
N-(1,3-benzothiazol-2-yl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18561681
N-(3-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998217
2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22581481
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
N-(3-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844352
7-cyclopentyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812391
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260
N-(3-chlorophenyl)-2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 26844535

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 40860070) is N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3cccc(Cl)c3)nc(C3CCCCC3)nc2n(C)c1=O.
What is the InChIKey of N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is AOFDALKKJLDAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-27-19-17(21(30)28(2)22(27)31)20(26-18(25-19)13-7-4-3-5-8-13)32-12-16(29)24-15-10-6-9-14(23)11-15/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,24,29).
What are the key properties of N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 473.99 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 40860070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).