2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C19H19ClFN5O2 — CID 78453778

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(C)=CN2C1=NC1C2C(=O)N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIInChI=1S/C19H19ClFN5O2/c1-4-8-24-11(2)9-25-15-16(22-18(24)25)23(3)19(28)26(17(15)27)10-12-13(20)6-5-7-14(12)21/h4-7,9,15-16H,1,8,10H2,2-3H3
InChIKeyOIRYOCPSPGCSLM-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.60
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78453778) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78453778
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(C)=CN2C1=NC1C2C(=O)N(Cc2c(F)cccc2Cl)C(=O)N1C
InChIInChI=1S/C19H19ClFN5O2/c1-4-8-24-11(2)9-25-15-16(22-18(24)25)23(3)19(28)26(17(15)27)10-12-13(20)6-5-7-14(12)21/h4-7,9,15-16H,1,8,10H2,2-3H3
InChIKeyOIRYOCPSPGCSLM-UHFFFAOYSA-N
XLogP2.60
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-6-(4-methylphenyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78315531
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
6-(2-fluorophenyl)-4-methyl-7-phenyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507975
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281328
6-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281488
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413610
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78453778) is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCN1C(C)=CN2C1=NC1C2C(=O)N(Cc2c(F)cccc2Cl)C(=O)N1C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is OIRYOCPSPGCSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-4-8-24-11(2)9-25-15-16(22-18(24)25)23(3)19(28)26(17(15)27)10-12-13(20)6-5-7-14(12)21/h4-7,9,15-16H,1,8,10H2,2-3H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 403.85 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78453778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).