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

C22H20N4O4 — CID 44574117

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C22H20N4O4/c1-25-18-12-17(24-19(18)20(27)26(2)22(25)29)15-10-8-14(9-11-15)13-30-21(28)23-16-6-4-3-5-7-16/h3-12,24H,13H2,1-2H3,(H,23,28)
InChIKeyCOBHXZIKLYWMLS-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.98
Rot. Bonds4

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

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate (PubChem CID 44574117) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate
PubChem CID44574117
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C22H20N4O4/c1-25-18-12-17(24-19(18)20(27)26(2)22(25)29)15-10-8-14(9-11-15)13-30-21(28)23-16-6-4-3-5-7-16/h3-12,24H,13H2,1-2H3,(H,23,28)
InChIKeyCOBHXZIKLYWMLS-UHFFFAOYSA-N
XLogP2.98
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 44574165
CID 44574165
CID 11212981
CID 11212981
CID 44574222
CID 44574222
CID 3348880
CID 3348880
CID 11632785
CID 11632785
CID 44574118
CID 44574118
CID 44574166
CID 44574166
CID 44574167
CID 44574167
CID 44574168
CID 44574168
CID 44574191
CID 44574191
CID 44574192
CID 44574192
CID 44574193
CID 44574193

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-phenylcarbamate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate (CID 44574117) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate.
What is the SMILES notation for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)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-phenylcarbamate?
The InChIKey is COBHXZIKLYWMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-25-18-12-17(24-19(18)20(27)26(2)22(25)29)15-10-8-14(9-11-15)13-30-21(28)23-16-6-4-3-5-7-16/h3-12,24H,13H2,1-2H3,(H,23,28).
What are the key properties of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-phenylcarbamate has a molecular weight of 404.43 g/mol, XLogP of 2.98, 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-phenylcarbamate is sourced from PubChem (CID 44574117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).