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

C23H23ClN4O3 — CID 46075707

IUPAC2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)N2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3C)cc1
InChIInChI=1S/C23H23ClN4O3/c1-13-8-10-15(11-9-13)25-21(29)14(2)28-12-18-19(22(28)30)20(26-23(31)27(18)3)16-6-4-5-7-17(16)24/h4-11,14,20H,12H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyDQTWPQYLBOCERH-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.47
Rot. Bonds4

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

2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide (PubChem CID 46075707) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
PubChem CID46075707
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)N2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3C)cc1
InChIInChI=1S/C23H23ClN4O3/c1-13-8-10-15(11-9-13)25-21(29)14(2)28-12-18-19(22(28)30)20(26-23(31)27(18)3)16-6-4-5-7-17(16)24/h4-11,14,20H,12H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyDQTWPQYLBOCERH-UHFFFAOYSA-N
XLogP3.47
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 93004837
(2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 93004835
(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 93135081
(2S)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-(2-methylprop-2-enyl)propanamide
CID 93004815
2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-N-propan-2-ylacetamide
CID 93004759
(4R)-4-(2-methoxyphenyl)-1-methyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004899
(2S)-2-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide
CID 93135078
3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 93004908
N-cyclopropyl-2-[4-(2,4-dimethylphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 42818814
N-benzyl-2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 42685523
(2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 98198003
(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7360505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide (CID 46075707) is 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)N2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3C)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is DQTWPQYLBOCERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-13-8-10-15(11-9-13)25-21(29)14(2)28-12-18-19(22(28)30)20(26-23(31)27(18)3)16-6-4-5-7-17(16)24/h4-11,14,20H,12H2,1-3H3,(H,25,29)(H,26,31).
What are the key properties of 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide?
2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 438.92 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 46075707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).