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

C20H18N4O5 — CID 44574168

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccco4)cc3)cc2n(C)c1=O
InChIInChI=1S/C20H18N4O5/c1-23-15-10-14(21-17(15)18(25)24(2)20(23)27)13-7-5-12(6-8-13)11-29-19(26)22-16-4-3-9-28-16/h3-10,21H,11H2,1-2H3,(H,22,26)
InChIKeyDHQDIUVNRWLRII-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.57
Rot. Bonds4

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

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate (PubChem CID 44574168) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate
PubChem CID44574168
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccco4)cc3)cc2n(C)c1=O
InChIInChI=1S/C20H18N4O5/c1-23-15-10-14(21-17(15)18(25)24(2)20(23)27)13-7-5-12(6-8-13)11-29-19(26)22-16-4-3-9-28-16/h3-10,21H,11H2,1-2H3,(H,22,26)
InChIKeyDHQDIUVNRWLRII-UHFFFAOYSA-N
XLogP2.57
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(furan-2-yl)carbamate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate (CID 44574168) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)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-(furan-2-yl)carbamate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccco4)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-(furan-2-yl)carbamate?
The InChIKey is DHQDIUVNRWLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-23-15-10-14(21-17(15)18(25)24(2)20(23)27)13-7-5-12(6-8-13)11-29-19(26)22-16-4-3-9-28-16/h3-10,21H,11H2,1-2H3,(H,22,26).
What are the key properties of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(furan-2-yl)carbamate has a molecular weight of 394.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(furan-2-yl)carbamate is sourced from PubChem (CID 44574168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).