2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide

C22H24N4O3S — CID 46168302

IUPAC2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(CC(=O)NCCc2cccs2)C3)cc1
InChIInChI=1S/C22H24N4O3S/c1-14-5-7-15(8-6-14)20-19-17(25(2)22(29)24-20)12-26(21(19)28)13-18(27)23-10-9-16-4-3-11-30-16/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,29)
InChIKeyZMVANQMCFGUYAB-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.21
Rot. Bonds6

About 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 46168302) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID46168302
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(CC(=O)NCCc2cccs2)C3)cc1
InChIInChI=1S/C22H24N4O3S/c1-14-5-7-15(8-6-14)20-19-17(25(2)22(29)24-20)12-26(21(19)28)13-18(27)23-10-9-16-4-3-11-30-16/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,29)
InChIKeyZMVANQMCFGUYAB-UHFFFAOYSA-N
XLogP2.21
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 46704626
N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 46075491
N-ethyl-N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42818720
(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7419546
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
(4S)-1-methyl-6-(3-methylbutyl)-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7508314
2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 110686509
2-[(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004696
6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 45496879
2-(1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 42873721
2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 46075327
N-[2-(dimethylamino)ethyl]-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93134371

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 46168302) is 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide is Cc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(CC(=O)NCCc2cccs2)C3)cc1.
What is the InChIKey of 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is ZMVANQMCFGUYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-5-7-15(8-6-14)20-19-17(25(2)22(29)24-20)12-26(21(19)28)13-18(27)23-10-9-16-4-3-11-30-16/h3-8,11,20H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,29).
What are the key properties of 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 46168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).