9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C19H20FN5O2 — CID 4973037

IUPAC9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C19H20FN5O2/c1-4-9-23-17(26)15-16(22(3)19(23)27)21-18-24(10-12(2)11-25(15)18)14-7-5-13(20)6-8-14/h4-8,12H,1,9-11H2,2-3H3
InChIKeyVTWLRWUBCSZFAB-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.01
Rot. Bonds3

About 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4973037) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4973037
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C19H20FN5O2/c1-4-9-23-17(26)15-16(22(3)19(23)27)21-18-24(10-12(2)11-25(15)18)14-7-5-13(20)6-8-14/h4-8,12H,1,9-11H2,2-3H3
InChIKeyVTWLRWUBCSZFAB-UHFFFAOYSA-N
XLogP2.01
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 42558326
(7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40984122
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409
9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162542
(7R)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892974
(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892973
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
(7S)-9-(3-chloro-4-methoxyphenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40500114
(7S)-9-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40941742
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011075
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008356
(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40954069

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4973037) is 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C=CCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VTWLRWUBCSZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-4-9-23-17(26)15-16(22(3)19(23)27)21-18-24(10-12(2)11-25(15)18)14-7-5-13(20)6-8-14/h4-8,12H,1,9-11H2,2-3H3.
What are the key properties of 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 369.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4973037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).