N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide

C22H17ClFN5O3 — CID 53116353

IUPACN-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
SMILESCCn1c(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C22H17ClFN5O3/c1-2-28-20-15(11-25-19(27-20)13-6-4-3-5-7-13)21(31)29(22(28)32)12-18(30)26-14-8-9-17(24)16(23)10-14/h3-11H,2,12H2,1H3,(H,26,30)
InChIKeyHFFCFTQCPXCSOT-UHFFFAOYSA-N
MW453.86 g/mol
LogP3.07
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide (PubChem CID 53116353) has the molecular formula C22H17ClFN5O3 and a molecular weight of 453.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
PubChem CID53116353
Molecular FormulaC22H17ClFN5O3
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
SMILESCCn1c(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C22H17ClFN5O3/c1-2-28-20-15(11-25-19(27-20)13-6-4-3-5-7-13)21(31)29(22(28)32)12-18(30)26-14-8-9-17(24)16(23)10-14/h3-11H,2,12H2,1H3,(H,26,30)
InChIKeyHFFCFTQCPXCSOT-UHFFFAOYSA-N
XLogP3.07
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
N-(3-chloro-4-methoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116285
N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813110
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-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116283
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide
CID 53116180
2-(9-methyl-8-oxo-2-phenylpurin-7-yl)-N-phenylacetamide
CID 15462531
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)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011130
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
N-(4-ethoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116306

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide (CID 53116353) is N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide is CCn1c(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c2cnc(-c3ccccc3)nc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide?
The InChIKey is HFFCFTQCPXCSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O3/c1-2-28-20-15(11-25-19(27-20)13-6-4-3-5-7-13)21(31)29(22(28)32)12-18(30)26-14-8-9-17(24)16(23)10-14/h3-11H,2,12H2,1H3,(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide has a molecular weight of 453.86 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 53116353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).