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

C22H27ClN4O4 — CID 93134411

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

3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 93134411) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 93134411
• Molecular Formula: C22H27ClN4O4
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.17
• IUPAC Name: 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• SMILES: CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CCC(=O)NC[C@@H]1CCCO1)C2=O
• InChI: InChI=1S/C22H27ClN4O4/c1-2-27-17-13-26(10-9-18(28)24-12-14-6-5-11-31-14)21(29)19(17)20(25-22(27)30)15-7-3-4-8-16(15)23/h3-4,7-8,14,20H,2,5-6,9-13H2,1H3,(H,24,28)(H,25,30)/t14-,20+/m0/s1
• InChIKey: HRMXQKRDTSGQHS-VBKZILBWSA-N
• XLogP: 2.21
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

The IUPAC name of 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 93134411) is 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

The canonical SMILES for 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CCC(=O)NC[C@@H]1CCCO1)C2=O.

What is the InChIKey of 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

The InChIKey is HRMXQKRDTSGQHS-VBKZILBWSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-2-27-17-13-26(10-9-18(28)24-12-14-6-5-11-31-14)21(29)19(17)20(25-22(27)30)15-7-3-4-8-16(15)23/h3-4,7-8,14,20H,2,5-6,9-13H2,1H3,(H,24,28)(H,25,30)/t14-,20+/m0/s1.

What are the key properties of 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?

3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 446.94 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 93134411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).