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

C24H21N5O5 — CID 11510891

IUPACN-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H21N5O5/c1-28-18-11-17(27-22(18)23(31)29(2)24(28)32)15-6-9-19(20(10-15)33-3)34-13-21(30)26-16-7-4-14(12-25)5-8-16/h4-11,27H,13H2,1-3H3,(H,26,30)
InChIKeyCZSIWCHSTUKTMN-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.13
Rot. Bonds6

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

N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide (PubChem CID 11510891) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide
PubChem CID11510891
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC NameN-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H21N5O5/c1-28-18-11-17(27-22(18)23(31)29(2)24(28)32)15-6-9-19(20(10-15)33-3)34-13-21(30)26-16-7-4-14(12-25)5-8-16/h4-11,27H,13H2,1-3H3,(H,26,30)
InChIKeyCZSIWCHSTUKTMN-UHFFFAOYSA-N
XLogP2.13
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide (CID 11510891) is N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide is COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide?
The InChIKey is CZSIWCHSTUKTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-28-18-11-17(27-22(18)23(31)29(2)24(28)32)15-6-9-19(20(10-15)33-3)34-13-21(30)26-16-7-4-14(12-25)5-8-16/h4-11,27H,13H2,1-3H3,(H,26,30).
What are the key properties of N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide?
N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide has a molecular weight of 459.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 11510891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).