(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

C22H23ClN4O4 — CID 93135078

About (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

(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 (PubChem CID 93135078) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 93135078
• Molecular Formula: C22H23ClN4O4
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.14
• IUPAC Name: (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
• SMILES: CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN([C@@H](C)C(=O)NCc1ccco1)C2=O
• InChI: InChI=1S/C22H23ClN4O4/c1-3-26-17-12-27(13(2)20(28)24-11-14-7-6-10-31-14)21(29)18(17)19(25-22(26)30)15-8-4-5-9-16(15)23/h4-10,13,19H,3,11-12H2,1-2H3,(H,24,28)(H,25,30)/t13-,19+/m0/s1
• InChIKey: DTCRRSRWVOOAOG-ORAYPTAESA-N
• XLogP: 2.82
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN([C@@H](C)C(=O)NCc1ccco1)C2=O.

What is the InChIKey of (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?

The InChIKey is DTCRRSRWVOOAOG-ORAYPTAESA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-3-26-17-12-27(13(2)20(28)24-11-14-7-6-10-31-14)21(29)18(17)19(25-22(26)30)15-8-4-5-9-16(15)23/h4-10,13,19H,3,11-12H2,1-2H3,(H,24,28)(H,25,30)/t13-,19+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 442.90 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 93135078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).