[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate

C22H19FN4O4 — CID 44574118

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C22H19FN4O4/c1-26-18-11-17(25-19(18)20(28)27(2)22(26)30)14-5-3-13(4-6-14)12-31-21(29)24-16-9-7-15(23)8-10-16/h3-11,25H,12H2,1-2H3,(H,24,29)
InChIKeyXOGGWMKIGUYGPC-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.12
Rot. Bonds4

About [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate (PubChem CID 44574118) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate
PubChem CID44574118
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C22H19FN4O4/c1-26-18-11-17(25-19(18)20(28)27(2)22(26)30)14-5-3-13(4-6-14)12-31-21(29)24-16-9-7-15(23)8-10-16/h3-11,25H,12H2,1-2H3,(H,24,29)
InChIKeyXOGGWMKIGUYGPC-UHFFFAOYSA-N
XLogP3.12
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate (CID 44574118) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O.
What is the InChIKey of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
The InChIKey is XOGGWMKIGUYGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-26-18-11-17(25-19(18)20(28)27(2)22(26)30)14-5-3-13(4-6-14)12-31-21(29)24-16-9-7-15(23)8-10-16/h3-11,25H,12H2,1-2H3,(H,24,29).
What are the key properties of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate has a molecular weight of 422.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44574118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).