N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

C26H27BrN4O5 — CID 44587956

IUPACN-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O
InChIInChI=1S/C26H27BrN4O5/c1-3-13-30-23-22(25(34)31(14-4-2)26(30)35)29-21(24(23)33)16-5-11-19(12-6-16)36-15-20(32)28-18-9-7-17(27)8-10-18/h5-12,29,33H,3-4,13-15H2,1-2H3,(H,28,32)
InChIKeyIDZLUCZVCCNUTR-UHFFFAOYSA-N
MW555.43 g/mol
LogP4.46
Rot. Bonds9

About N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 44587956) has the molecular formula C26H27BrN4O5 and a molecular weight of 555.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
PubChem CID44587956
Molecular FormulaC26H27BrN4O5
Molecular Weight555.43 g/mol
Exact Mass554.12
IUPAC NameN-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O
InChIInChI=1S/C26H27BrN4O5/c1-3-13-30-23-22(25(34)31(14-4-2)26(30)35)29-21(24(23)33)16-5-11-19(12-6-16)36-15-20(32)28-18-9-7-17(27)8-10-18/h5-12,29,33H,3-4,13-15H2,1-2H3,(H,28,32)
InChIKeyIDZLUCZVCCNUTR-UHFFFAOYSA-N
XLogP4.46
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 44587956) is N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The InChIKey is IDZLUCZVCCNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O5/c1-3-13-30-23-22(25(34)31(14-4-2)26(30)35)29-21(24(23)33)16-5-11-19(12-6-16)36-15-20(32)28-18-9-7-17(27)8-10-18/h5-12,29,33H,3-4,13-15H2,1-2H3,(H,28,32).
What are the key properties of N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 555.43 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is sourced from PubChem (CID 44587956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).