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

C23H20N6O4 — CID 11517907

IUPACN-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H20N6O4/c1-28-18-11-17(24-20(18)21(31)29(2)23(28)32)13-7-9-14(10-8-13)33-12-19(30)27-22-25-15-5-3-4-6-16(15)26-22/h3-11,24H,12H2,1-2H3,(H2,25,26,27,30)
InChIKeyRHXRPAQOUNYAHJ-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.13
Rot. Bonds5

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

N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 11517907) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
PubChem CID11517907
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC NameN-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H20N6O4/c1-28-18-11-17(24-20(18)21(31)29(2)23(28)32)13-7-9-14(10-8-13)33-12-19(30)27-22-25-15-5-3-4-6-16(15)26-22/h3-11,24H,12H2,1-2H3,(H2,25,26,27,30)
InChIKeyRHXRPAQOUNYAHJ-UHFFFAOYSA-N
XLogP2.13
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 11517907) is N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)cc2n(C)c1=O.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The InChIKey is RHXRPAQOUNYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-28-18-11-17(24-20(18)21(31)29(2)23(28)32)13-7-9-14(10-8-13)33-12-19(30)27-22-25-15-5-3-4-6-16(15)26-22/h3-11,24H,12H2,1-2H3,(H2,25,26,27,30).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 444.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is sourced from PubChem (CID 11517907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).