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

C26H29N5O3 — CID 20974639

IUPACN-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2nn(CC)cc21
InChIInChI=1S/C26H29N5O3/c1-5-20-9-7-8-18(4)23(20)27-22(32)16-30-21-15-29(6-2)28-24(21)25(33)31(26(30)34)14-19-12-10-17(3)11-13-19/h7-13,15H,5-6,14,16H2,1-4H3,(H,27,32)
InChIKeyHQHIGJASYQNVCK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.25
Rot. Bonds7

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

N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 20974639) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
PubChem CID20974639
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2nn(CC)cc21
InChIInChI=1S/C26H29N5O3/c1-5-20-9-7-8-18(4)23(20)27-22(32)16-30-21-15-29(6-2)28-24(21)25(33)31(26(30)34)14-19-12-10-17(3)11-13-19/h7-13,15H,5-6,14,16H2,1-4H3,(H,27,32)
InChIKeyHQHIGJASYQNVCK-UHFFFAOYSA-N
XLogP3.25
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 20974562
2-(5,7-dioxo-6-propyl-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 53153167
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
2-(6-cyclopropyl-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 53153299
N-(2-ethyl-6-methylphenyl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370603
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
N-(4-chlorophenyl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030617
N-[(2-chlorophenyl)methyl]-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937376
N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 22425354
2-(6-benzyl-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-(2-ethylphenyl)acetamide
CID 53153032
2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-propan-2-ylacetamide
CID 20974676

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide (CID 20974639) is N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide is CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2nn(CC)cc21.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is HQHIGJASYQNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-5-20-9-7-8-18(4)23(20)27-22(32)16-30-21-15-29(6-2)28-24(21)25(33)31(26(30)34)14-19-12-10-17(3)11-13-19/h7-13,15H,5-6,14,16H2,1-4H3,(H,27,32).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 459.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 20974639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).