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

C21H19N5O4 — CID 44574167

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccn4)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H19N5O4/c1-25-16-11-15(23-18(16)19(27)26(2)21(25)29)14-8-6-13(7-9-14)12-30-20(28)24-17-5-3-4-10-22-17/h3-11,23H,12H2,1-2H3,(H,22,24,28)
InChIKeyHESPWNZEAPUVKI-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.38
Rot. Bonds4

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

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate (PubChem CID 44574167) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate
PubChem CID44574167
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccn4)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H19N5O4/c1-25-16-11-15(23-18(16)19(27)26(2)21(25)29)14-8-6-13(7-9-14)12-30-20(28)24-17-5-3-4-10-22-17/h3-11,23H,12H2,1-2H3,(H,22,24,28)
InChIKeyHESPWNZEAPUVKI-UHFFFAOYSA-N
XLogP2.38
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.38
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-pyridin-2-ylcarbamate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate (CID 44574167) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate.
What is the SMILES notation for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccn4)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-pyridin-2-ylcarbamate?
The InChIKey is HESPWNZEAPUVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-25-16-11-15(23-18(16)19(27)26(2)21(25)29)14-8-6-13(7-9-14)12-30-20(28)24-17-5-3-4-10-22-17/h3-11,23H,12H2,1-2H3,(H,22,24,28).
What are the key properties of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-pyridin-2-ylcarbamate has a molecular weight of 405.41 g/mol, XLogP of 2.38, 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-pyridin-2-ylcarbamate is sourced from PubChem (CID 44574167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).