(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

C21H25ClN4O3 — CID 93004815

About (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

(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 (PubChem CID 93004815) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 93004815
• Molecular Formula: C21H25ClN4O3
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.16
• IUPAC Name: (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
• SMILES: C=C(C)CN(C)C(=O)[C@H](C)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C
• InChI: InChI=1S/C21H25ClN4O3/c1-12(2)10-24(4)19(27)13(3)26-11-16-17(20(26)28)18(23-21(29)25(16)5)14-8-6-7-9-15(14)22/h6-9,13,18H,1,10-11H2,2-5H3,(H,23,29)/t13-,18+/m0/s1
• InChIKey: JCXIQYXPGFBQBK-SCLBCKFNSA-N
• XLogP: 2.56
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C(C)CN(C)C(=O)[C@H](C)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C.

What is the InChIKey of (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?

The InChIKey is JCXIQYXPGFBQBK-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-12(2)10-24(4)19(27)13(3)26-11-16-17(20(26)28)18(23-21(29)25(16)5)14-8-6-7-9-15(14)22/h6-9,13,18H,1,10-11H2,2-5H3,(H,23,29)/t13-,18+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 416.91 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 93004815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).