(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C15H14ClN3O2 — CID 7387699

IUPAC(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2
InChIInChI=1S/C15H14ClN3O2/c1-2-7-19-8-11-12(14(19)20)13(18-15(21)17-11)9-3-5-10(16)6-4-9/h2-6,13H,1,7-8H2,(H2,17,18,21)/t13-/m1/s1
InChIKeyKNPCFFBGFSYARS-CYBMUJFWSA-N
MW303.75 g/mol
LogP1.98
Rot. Bonds3

About (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7387699) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7387699
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2
InChIInChI=1S/C15H14ClN3O2/c1-2-7-19-8-11-12(14(19)20)13(18-15(21)17-11)9-3-5-10(16)6-4-9/h2-6,13H,1,7-8H2,(H2,17,18,21)/t13-/m1/s1
InChIKeyKNPCFFBGFSYARS-CYBMUJFWSA-N
XLogP1.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7387699) is (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is KNPCFFBGFSYARS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-2-7-19-8-11-12(14(19)20)13(18-15(21)17-11)9-3-5-10(16)6-4-9/h2-6,13H,1,7-8H2,(H2,17,18,21)/t13-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 303.75 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7387699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).