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

C17H20ClN3O2 — CID 16955727

IUPAC4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCCN1CC2=C(C1=O)C(c1ccc(Cl)cc1)NC(=O)N2
InChIInChI=1S/C17H20ClN3O2/c1-2-3-4-9-21-10-13-14(16(21)22)15(20-17(23)19-13)11-5-7-12(18)8-6-11/h5-8,15H,2-4,9-10H2,1H3,(H2,19,20,23)
InChIKeyDOMVSPYRXVUDRQ-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.98
Rot. Bonds5

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

4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16955727) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16955727
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCCCCN1CC2=C(C1=O)C(c1ccc(Cl)cc1)NC(=O)N2
InChIInChI=1S/C17H20ClN3O2/c1-2-3-4-9-21-10-13-14(16(21)22)15(20-17(23)19-13)11-5-7-12(18)8-6-11/h5-8,15H,2-4,9-10H2,1H3,(H2,19,20,23)
InChIKeyDOMVSPYRXVUDRQ-UHFFFAOYSA-N
XLogP2.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-hydroxyphenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014627
6-pentyl-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955724
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729
(4S)-4-(4-chlorophenyl)-6-(3-hydroxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854145
(4S)-6-butyl-4-(4-hydroxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854152
(4R)-4-(4-chlorophenyl)-6-(2-hydroxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387700
(4S)-4-(4-chlorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813720
(4S)-6-butyl-4-(4-ethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854181
(4S)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120647
(4R)-4-(4-bromophenyl)-6-propyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 9120648
(4R)-4-(4-chlorophenyl)-6-prop-2-enyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387699
(4S)-4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547442

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16955727) is 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is CCCCCN1CC2=C(C1=O)C(c1ccc(Cl)cc1)NC(=O)N2.
What is the InChIKey of 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DOMVSPYRXVUDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-3-4-9-21-10-13-14(16(21)22)15(20-17(23)19-13)11-5-7-12(18)8-6-11/h5-8,15H,2-4,9-10H2,1H3,(H2,19,20,23).
What are the key properties of 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 333.82 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-pentyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16955727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).