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

C24H24N4O5 — CID 11590453

IUPAC2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)c1
InChIInChI=1S/C24H24N4O5/c1-27-20-12-19(26-22(20)23(30)28(2)24(27)31)16-7-9-17(10-8-16)33-14-21(29)25-13-15-5-4-6-18(11-15)32-3/h4-12,26H,13-14H2,1-3H3,(H,25,29)
InChIKeyJCXBQIPCLFPVEW-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.94
Rot. Bonds7

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

2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 11590453) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID11590453
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)c1
InChIInChI=1S/C24H24N4O5/c1-27-20-12-19(26-22(20)23(30)28(2)24(27)31)16-7-9-17(10-8-16)33-14-21(29)25-13-15-5-4-6-18(11-15)32-3/h4-12,26H,13-14H2,1-3H3,(H,25,29)
InChIKeyJCXBQIPCLFPVEW-UHFFFAOYSA-N
XLogP1.94
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Mrs-1706
CID 5139184
N-(2-hydroxyethyl)-2-(4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy)acetamide
CID 44583036
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 4013695
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11212981
6-(4-Methoxy-phenyl)-3-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44399581
N-(4-bromophenyl)-2-(4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy)acetamide
CID 44587956
7-methoxy-3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938420
3-[2-(cyclohexen-1-yl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 2031970
ethyl 5-ethoxy-3-{[(3-methylpiperidin-1-yl)acetyl]amino}-1H-indole-2-carboxylate
CID 665274
7-Methoxy-3-(3-morpholin-4-yl-propyl)-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 932879
4-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-N-methylbenzamide
CID 9806649
6-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9827315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide (CID 11590453) is 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)c1.
What is the InChIKey of 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is JCXBQIPCLFPVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-27-20-12-19(26-22(20)23(30)28(2)24(27)31)16-7-9-17(10-8-16)33-14-21(29)25-13-15-5-4-6-18(11-15)32-3/h4-12,26H,13-14H2,1-3H3,(H,25,29).
What are the key properties of 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 448.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 11590453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).