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

C28H32N4O5 — CID 11497055

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)Nc4ccc(OC)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H32N4O5/c1-5-15-31-24-17-23(30-25(24)27(34)32(16-6-2)28(31)35)19-7-11-22(12-8-19)37-18(3)26(33)29-20-9-13-21(36-4)14-10-20/h7-14,17-18,30H,5-6,15-16H2,1-4H3,(H,29,33)
InChIKeySYWJSKUGSUEULE-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.39
Rot. Bonds10

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

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide (PubChem CID 11497055) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 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-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide
PubChem CID11497055
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)Nc4ccc(OC)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H32N4O5/c1-5-15-31-24-17-23(30-25(24)27(34)32(16-6-2)28(31)35)19-7-11-22(12-8-19)37-18(3)26(33)29-20-9-13-21(36-4)14-10-20/h7-14,17-18,30H,5-6,15-16H2,1-4H3,(H,29,33)
InChIKeySYWJSKUGSUEULE-UHFFFAOYSA-N
XLogP4.39
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.39
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-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide (CID 11497055) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide.
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-methoxyphenyl)propanamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide is CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)Nc4ccc(OC)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-methoxyphenyl)propanamide?
The InChIKey is SYWJSKUGSUEULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-5-15-31-24-17-23(30-25(24)27(34)32(16-6-2)28(31)35)19-7-11-22(12-8-19)37-18(3)26(33)29-20-9-13-21(36-4)14-10-20/h7-14,17-18,30H,5-6,15-16H2,1-4H3,(H,29,33).
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-methoxyphenyl)propanamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide has a molecular weight of 504.59 g/mol, XLogP of 4.39, 10 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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 11497055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).