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

C25H27N5O4 — CID 11676986

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C25H27N5O4/c1-3-13-29-20-15-19(27-23(20)24(32)30(14-4-2)25(29)33)17-8-10-18(11-9-17)34-16-22(31)28-21-7-5-6-12-26-21/h5-12,15,27H,3-4,13-14,16H2,1-2H3,(H,26,28,31)
InChIKeyMKJDYAUCMPAWMT-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.39
Rot. Bonds9

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

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide (PubChem CID 11676986) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide
PubChem CID11676986
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C25H27N5O4/c1-3-13-29-20-15-19(27-23(20)24(32)30(14-4-2)25(29)33)17-8-10-18(11-9-17)34-16-22(31)28-21-7-5-6-12-26-21/h5-12,15,27H,3-4,13-14,16H2,1-2H3,(H,26,28,31)
InChIKeyMKJDYAUCMPAWMT-UHFFFAOYSA-N
XLogP3.39
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyridin-2-ylacetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide (CID 11676986) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)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-pyridin-2-ylacetamide?
The InChIKey is MKJDYAUCMPAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-13-29-20-15-19(27-23(20)24(32)30(14-4-2)25(29)33)17-8-10-18(11-9-17)34-16-22(31)28-21-7-5-6-12-26-21/h5-12,15,27H,3-4,13-14,16H2,1-2H3,(H,26,28,31).
What are the key properties of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-pyridin-2-ylacetamide has a molecular weight of 461.52 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-2-ylacetamide is sourced from PubChem (CID 11676986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).