2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide

C26H29N5O6S — CID 11649548

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O6S/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-9-19(10-6-17)37-16-23(32)28-18-7-11-20(12-8-18)38(27,35)36/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)(H2,27,35,36)
InChIKeyVZHJMDCXOPDMTI-UHFFFAOYSA-N
MW539.61 g/mol
LogP2.64
Rot. Bonds10

About 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 11649548) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide
PubChem CID11649548
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O6S/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-9-19(10-6-17)37-16-23(32)28-18-7-11-20(12-8-18)38(27,35)36/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)(H2,27,35,36)
InChIKeyVZHJMDCXOPDMTI-UHFFFAOYSA-N
XLogP2.64
TPSA158.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 11649548) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is VZHJMDCXOPDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-9-19(10-6-17)37-16-23(32)28-18-7-11-20(12-8-18)38(27,35)36/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)(H2,27,35,36).
What are the key properties of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 539.61 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 11649548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).