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

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-(3,4-dimethylphenyl)acetamide

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 93004531) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 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-(3,4-dimethylphenyl)acetamide.

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-(3,4-dimethylphenyl)acetamide
PubChem CID	93004531
Molecular Formula	C25H25ClN4O3
Molecular Weight	464.95 g/mol
Exact Mass	464.16
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-(3,4-dimethylphenyl)acetamide
SMILES	C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)Nc1ccc(C)c(C)c1)C2=O
InChI	InChI=1S/C25H25ClN4O3/c1-4-10-30-20-13-29(14-21(31)27-19-9-8-15(2)16(3)11-19)24(32)22(20)23(28-25(30)33)17-6-5-7-18(26)12-17/h4-9,11-12,23H,1,10,13-14H2,2-3H3,(H,27,31)(H,28,33)/t23-/m1/s1
InChIKey	USXWXUVCFCNNNO-HSZRJFAPSA-N
XLogP	3.94
TPSA	81.75 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

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-(3,4-dimethylphenyl)acetamide?

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-(3,4-dimethylphenyl)acetamide (CID 93004531) 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-(3,4-dimethylphenyl)acetamide.

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-(3,4-dimethylphenyl)acetamide?

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-(3,4-dimethylphenyl)acetamide is C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)Nc1ccc(C)c(C)c1)C2=O.

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-(3,4-dimethylphenyl)acetamide?

The InChIKey is USXWXUVCFCNNNO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-4-10-30-20-13-29(14-21(31)27-19-9-8-15(2)16(3)11-19)24(32)22(20)23(28-25(30)33)17-6-5-7-18(26)12-17/h4-9,11-12,23H,1,10,13-14H2,2-3H3,(H,27,31)(H,28,33)/t23-/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-(3,4-dimethylphenyl)acetamide?

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 464.95 g/mol, XLogP of 3.94, 6 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 93004531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).