N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide

C19H19Cl2N5O3 — CID 93004957

About N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide

N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide (PubChem CID 93004957) has the molecular formula C19H19Cl2N5O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide
• PubChem CID: 93004957
• Molecular Formula: C19H19Cl2N5O3
• Molecular Weight: 436.30 g/mol
• Exact Mass: 435.09
• IUPAC Name: N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide
• SMILES: CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)N(C)CC#N)C2=O
• InChI: InChI=1S/C19H19Cl2N5O3/c1-3-26-14-9-25(10-15(27)24(2)7-6-22)18(28)16(14)17(23-19(26)29)12-5-4-11(20)8-13(12)21/h4-5,8,17H,3,7,9-10H2,1-2H3,(H,23,29)/t17-/m1/s1
• InChIKey: NGKFEYDTCXJMRQ-QGZVFWFLSA-N
• XLogP: 2.16
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.30
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide (CID 93004957) is N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide.

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

The canonical SMILES for N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide is CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)N(C)CC#N)C2=O.

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

The InChIKey is NGKFEYDTCXJMRQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3/c1-3-26-14-9-25(10-15(27)24(2)7-6-22)18(28)16(14)17(23-19(26)29)12-5-4-11(20)8-13(12)21/h4-5,8,17H,3,7,9-10H2,1-2H3,(H,23,29)/t17-/m1/s1.

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

N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide has a molecular weight of 436.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methylacetamide is sourced from PubChem (CID 93004957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).