2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H17FN4O4 — CID 75118304

IUPAC2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N=C3C(c4ccccc4F)=CN=C3C2=O)cc1
InChIInChI=1S/C22H17FN4O4/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/h2-9,11H,10,12H2,1H3,(H,24,28)
InChIKeyBUFAAUAXBPNYMV-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.35
Rot. Bonds6

About 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 75118304) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID75118304
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N=C3C(c4ccccc4F)=CN=C3C2=O)cc1
InChIInChI=1S/C22H17FN4O4/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/h2-9,11H,10,12H2,1H3,(H,24,28)
InChIKeyBUFAAUAXBPNYMV-UHFFFAOYSA-N
XLogP2.35
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 75118304) is 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)N=C3C(c4ccccc4F)=CN=C3C2=O)cc1.
What is the InChIKey of 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is BUFAAUAXBPNYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/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/h2-9,11H,10,12H2,1H3,(H,24,28).
What are the key properties of 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 420.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluorophenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 75118304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).