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

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

(2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 93004995) has the molecular formula C20H24Cl2N4O4 and a molecular weight of 455.34 g/mol. Its IUPAC name is (2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name	(2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide
PubChem CID	93004995
Molecular Formula	C20H24Cl2N4O4
Molecular Weight	455.34 g/mol
Exact Mass	454.12
IUPAC Name	(2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide
SMILES	CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CN([C@@H](C)C(=O)NCCOC)C2=O
InChI	InChI=1S/C20H24Cl2N4O4/c1-4-25-15-10-26(11(2)18(27)23-7-8-30-3)19(28)16(15)17(24-20(25)29)13-6-5-12(21)9-14(13)22/h5-6,9,11,17H,4,7-8,10H2,1-3H3,(H,23,27)(H,24,29)/t11-,17+/m0/s1
InChIKey	LUYDNMBZWNZQGD-APPDUMDISA-N
XLogP	2.33
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.34
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide (CID 93004995) is (2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide.

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

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

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

The InChIKey is LUYDNMBZWNZQGD-APPDUMDISA-N. The full InChI is InChI=1S/C20H24Cl2N4O4/c1-4-25-15-10-26(11(2)18(27)23-7-8-30-3)19(28)16(15)17(24-20(25)29)13-6-5-12(21)9-14(13)22/h5-6,9,11,17H,4,7-8,10H2,1-3H3,(H,23,27)(H,24,29)/t11-,17+/m0/s1.

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

(2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 455.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 93004995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).