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

C26H27ClN4O4 — CID 11511593

IUPACN-(4-chlorophenyl)-2-[4-(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(Cl)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H27ClN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)
InChIKeyVTUNZFFCWJBTMW-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.65
Rot. Bonds9

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

N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 11511593) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
PubChem CID11511593
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC NameN-(4-chlorophenyl)-2-[4-(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(Cl)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H27ClN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)
InChIKeyVTUNZFFCWJBTMW-UHFFFAOYSA-N
XLogP4.65
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 11511593) is N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-(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(Cl)cc4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The InChIKey is VTUNZFFCWJBTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32).
What are the key properties of N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 494.98 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is sourced from PubChem (CID 11511593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).