2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide

C22H24ClN5O3 — CID 53116238

IUPAC2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
SMILESCn1c(=O)n(CC(=O)NC2CCCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C22H24ClN5O3/c1-27-20-17(12-24-19(26-20)14-8-10-15(23)11-9-14)21(30)28(22(27)31)13-18(29)25-16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3,(H,25,29)
InChIKeyUIVVSVXRDRFVNO-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.65
Rot. Bonds4

About 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide (PubChem CID 53116238) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
PubChem CID53116238
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
SMILESCn1c(=O)n(CC(=O)NC2CCCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C22H24ClN5O3/c1-27-20-17(12-24-19(26-20)14-8-10-15(23)11-9-14)21(30)28(22(27)31)13-18(29)25-16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3,(H,25,29)
InChIKeyUIVVSVXRDRFVNO-UHFFFAOYSA-N
XLogP2.65
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95087229
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 53116234
7-(4-chlorophenyl)-1-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116245
7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116243
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116215
N-cyclopentyl-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 38665559
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide
CID 53116249
N-(3-chloro-4-methoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116285
N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116283

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide (CID 53116238) is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide is Cn1c(=O)n(CC(=O)NC2CCCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
The InChIKey is UIVVSVXRDRFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-27-20-17(12-24-19(26-20)14-8-10-15(23)11-9-14)21(30)28(22(27)31)13-18(29)25-16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3,(H,25,29).
What are the key properties of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide has a molecular weight of 441.92 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 53116238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).