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

C20H16ClN5O4 — CID 53116234

IUPAC2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H16ClN5O4/c1-25-18-15(10-23-17(24-18)12-4-6-13(21)7-5-12)19(28)26(20(25)29)11-16(27)22-9-14-3-2-8-30-14/h2-8,10H,9,11H2,1H3,(H,22,27)
InChIKeyAWWXSJDNDONMFK-UHFFFAOYSA-N
MW425.83 g/mol
LogP1.72
Rot. Bonds5

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

2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 53116234) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID53116234
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H16ClN5O4/c1-25-18-15(10-23-17(24-18)12-4-6-13(21)7-5-12)19(28)26(20(25)29)11-16(27)22-9-14-3-2-8-30-14/h2-8,10H,9,11H2,1H3,(H,22,27)
InChIKeyAWWXSJDNDONMFK-UHFFFAOYSA-N
XLogP1.72
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(furan-2-ylmethyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116135
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(3-ethoxypropyl)acetamide
CID 53116253
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
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-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53116305
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53116241
2-(1,6-dimethyl-2,4-dioxo-5-propoxypyrido[2,3-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 41158290
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methyl-N-(2-methylphenyl)acetamide
CID 53116249
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
7-(4-chlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116243
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53116304
N-[3-(azepan-1-yl)propyl]-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116215

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-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide (CID 53116234) is 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide is Cn1c(=O)n(CC(=O)NCc2ccco2)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-(furan-2-ylmethyl)acetamide?
The InChIKey is AWWXSJDNDONMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-25-18-15(10-23-17(24-18)12-4-6-13(21)7-5-12)19(28)26(20(25)29)11-16(27)22-9-14-3-2-8-30-14/h2-8,10H,9,11H2,1H3,(H,22,27).
What are the key properties of 2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide?
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 425.83 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 53116234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).