2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H19FN4O4 — CID 45498936

IUPAC2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(=O)[nH]c3c(-c4ccccc4F)c[nH]c3c2=O)cc1
InChIInChI=1S/C22H19FN4O4/c1-31-14-8-6-13(7-9-14)10-24-18(28)12-27-21(29)20-19(26-22(27)30)16(11-25-20)15-4-2-3-5-17(15)23/h2-9,11,25H,10,12H2,1H3,(H,24,28)(H,26,30)
InChIKeyLGFLUPCYZJOMFT-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.15
Rot. Bonds6

About 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 45498936) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID45498936
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2c(=O)[nH]c3c(-c4ccccc4F)c[nH]c3c2=O)cc1
InChIInChI=1S/C22H19FN4O4/c1-31-14-8-6-13(7-9-14)10-24-18(28)12-27-21(29)20-19(26-22(27)30)16(11-25-20)15-4-2-3-5-17(15)23/h2-9,11,25H,10,12H2,1H3,(H,24,28)(H,26,30)
InChIKeyLGFLUPCYZJOMFT-UHFFFAOYSA-N
XLogP2.15
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxo-7-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 46335295
N-[(4-methoxyphenyl)methyl]-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502426
N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
CID 126458339
2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 75118304
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-(2-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 48502002
N-[(4-methoxyphenyl)methyl]-2-(4-oxopyrazolo[1,5-a]quinoxalin-5-yl)acetamide
CID 101437615
3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 110332946
2-fluoro-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9165878
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-(3-acetamido-6-methyl-2-oxo-1-pyridinyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 87050347

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 45498936) is 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2c(=O)[nH]c3c(-c4ccccc4F)c[nH]c3c2=O)cc1.
What is the InChIKey of 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is LGFLUPCYZJOMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-31-14-8-6-13(7-9-14)10-24-18(28)12-27-21(29)20-19(26-22(27)30)16(11-25-20)15-4-2-3-5-17(15)23/h2-9,11,25H,10,12H2,1H3,(H,24,28)(H,26,30).
What are the key properties of 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 422.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluorophenyl)-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 45498936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).