2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide

C20H21ClN4O3 — CID 93004549

About 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide (PubChem CID 93004549) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide
• PubChem CID: 93004549
• Molecular Formula: C20H21ClN4O3
• Molecular Weight: 400.87 g/mol
• Exact Mass: 400.13
• IUPAC Name: 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CN1CC2=C(C1=O)[C@@H](c1cccc(Cl)c1)NC(=O)N2CC=C
• InChI: InChI=1S/C20H21ClN4O3/c1-3-8-22-16(26)12-24-11-15-17(19(24)27)18(13-6-5-7-14(21)10-13)23-20(28)25(15)9-4-2/h3-7,10,18H,1-2,8-9,11-12H2,(H,22,26)(H,23,28)/t18-/m1/s1
• InChIKey: TXPAGWPPDFOLSL-GOSISDBHSA-N
• XLogP: 1.99
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.87
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
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 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide (CID 93004549) is 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CC2=C(C1=O)[C@@H](c1cccc(Cl)c1)NC(=O)N2CC=C.

What is the InChIKey of 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide?

The InChIKey is TXPAGWPPDFOLSL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-3-8-22-16(26)12-24-11-15-17(19(24)27)18(13-6-5-7-14(21)10-13)23-20(28)25(15)9-4-2/h3-7,10,18H,1-2,8-9,11-12H2,(H,22,26)(H,23,28)/t18-/m1/s1.

What are the key properties of 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide?

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide has a molecular weight of 400.87 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 93004549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).