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

C23H22N4O4 — CID 44574193

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H22N4O4/c1-26-19-12-18(25-20(19)21(28)27(2)23(26)30)17-10-8-16(9-11-17)14-31-22(29)24-13-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,24,29)
InChIKeyYZEXEMPZEBDEMA-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.66
Rot. Bonds5

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

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate (PubChem CID 44574193) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate
PubChem CID44574193
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H22N4O4/c1-26-19-12-18(25-20(19)21(28)27(2)23(26)30)17-10-8-16(9-11-17)14-31-22(29)24-13-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,24,29)
InChIKeyYZEXEMPZEBDEMA-UHFFFAOYSA-N
XLogP2.66
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.66
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-benzylcarbamate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate (CID 44574193) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate.
What is the SMILES notation for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)NCc4ccccc4)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-benzylcarbamate?
The InChIKey is YZEXEMPZEBDEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-19-12-18(25-20(19)21(28)27(2)23(26)30)17-10-8-16(9-11-17)14-31-22(29)24-13-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(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-benzylcarbamate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-benzylcarbamate has a molecular weight of 418.45 g/mol, XLogP of 2.66, 5 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-benzylcarbamate is sourced from PubChem (CID 44574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).