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

C19H20ClN5O2 — CID 3162542

IUPAC9-(3-chlorophenyl)-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)CN3c2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C19H20ClN5O2/c1-4-8-23-17(26)15-16(22(3)19(23)27)21-18-24(10-12(2)11-25(15)18)14-7-5-6-13(20)9-14/h4-7,9,12H,1,8,10-11H2,2-3H3
InChIKeyFBICJDQPYLNEHP-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.52
Rot. Bonds3

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

9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3162542) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3162542
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name9-(3-chlorophenyl)-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)CN3c2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C19H20ClN5O2/c1-4-8-23-17(26)15-16(22(3)19(23)27)21-18-24(10-12(2)11-25(15)18)14-7-5-6-13(20)9-14/h4-7,9,12H,1,8,10-11H2,2-3H3
InChIKeyFBICJDQPYLNEHP-UHFFFAOYSA-N
XLogP2.52
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.52
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

9-(3-chlorophenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162508
2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 3162547
(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
(7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106363
9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4973037
(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
(7R)-3-ethyl-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51528515
4-methyl-6-(3-methylphenyl)-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5058455
(7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7523567
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474
(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 25417420
3-benzyl-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3454296

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3162542) is 9-(3-chlorophenyl)-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-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chlorophenyl)-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)CN3c2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of 9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is FBICJDQPYLNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-4-8-23-17(26)15-16(22(3)19(23)27)21-18-24(10-12(2)11-25(15)18)14-7-5-6-13(20)9-14/h4-7,9,12H,1,8,10-11H2,2-3H3.
What are the key properties of 9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 385.86 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3162542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).