2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide

C25H26FN5O3 — CID 20974562

IUPAC2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(CC)cc21
InChIInChI=1S/C25H26FN5O3/c1-4-18-8-6-7-16(3)22(18)27-21(32)15-30-20-14-29(5-2)28-23(20)24(33)31(25(30)34)13-17-9-11-19(26)12-10-17/h6-12,14H,4-5,13,15H2,1-3H3,(H,27,32)
InChIKeyQQUBJBCRKCCMOI-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.08
Rot. Bonds7

About 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 20974562) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID20974562
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(CC)cc21
InChIInChI=1S/C25H26FN5O3/c1-4-18-8-6-7-16(3)22(18)27-21(32)15-30-20-14-29(5-2)28-23(20)24(33)31(25(30)34)13-17-9-11-19(26)12-10-17/h6-12,14H,4-5,13,15H2,1-3H3,(H,27,32)
InChIKeyQQUBJBCRKCCMOI-UHFFFAOYSA-N
XLogP3.08
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974639
N-(2-ethylphenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974657
N-(3-ethylphenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974667
N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 22425354
2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-propan-2-ylacetamide
CID 20974676
N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974665
ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 20974653
2-(5,7-dioxo-6-propyl-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 53153167
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
N-(2-ethyl-6-methylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28631186
N-(3-chloro-2-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46860994

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 20974562) is 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(CC)cc21.
What is the InChIKey of 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is QQUBJBCRKCCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-4-18-8-6-7-16(3)22(18)27-21(32)15-30-20-14-29(5-2)28-23(20)24(33)31(25(30)34)13-17-9-11-19(26)12-10-17/h6-12,14H,4-5,13,15H2,1-3H3,(H,27,32).
What are the key properties of 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 463.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 20974562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).