1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione

C21H25N3O3 — CID 27506734

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1[C@H]1NCCc2ccccc21
InChIInChI=1S/C21H25N3O3/c25-19-17(18-16-9-5-4-8-15(16)10-12-22-18)20(26)24(21(27)23-19)13-11-14-6-2-1-3-7-14/h4-6,8-9,18,22,26H,1-3,7,10-13H2,(H,23,25,27)/t18-/m0/s1
InChIKeyREVIGRMECJZDTL-SFHVURJKSA-N
MW367.45 g/mol
LogP2.37
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione

1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione (PubChem CID 27506734) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione
PubChem CID27506734
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1[C@H]1NCCc2ccccc21
InChIInChI=1S/C21H25N3O3/c25-19-17(18-16-9-5-4-8-15(16)10-12-22-18)20(26)24(21(27)23-19)13-11-14-6-2-1-3-7-14/h4-6,8-9,18,22,26H,1-3,7,10-13H2,(H,23,25,27)/t18-/m0/s1
InChIKeyREVIGRMECJZDTL-SFHVURJKSA-N
XLogP2.37
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione (CID 27506734) is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1[C@H]1NCCc2ccccc21.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione?
The InChIKey is REVIGRMECJZDTL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19-17(18-16-9-5-4-8-15(16)10-12-22-18)20(26)24(21(27)23-19)13-11-14-6-2-1-3-7-14/h4-6,8-9,18,22,26H,1-3,7,10-13H2,(H,23,25,27)/t18-/m0/s1.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione has a molecular weight of 367.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 27506734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).