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

C18H18ClN5O2 — CID 16589917

IUPAC6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C18H18ClN5O2/c1-4-7-24-16(25)14-15(21(3)18(24)26)20-17-22(8-9-23(14)17)12-6-5-11(2)13(19)10-12/h4-6,10H,1,7-9H2,2-3H3
InChIKeyBECMAEJCOIBLMN-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.20
Rot. Bonds3

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

6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 16589917) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID16589917
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C18H18ClN5O2/c1-4-7-24-16(25)14-15(21(3)18(24)26)20-17-22(8-9-23(14)17)12-6-5-11(2)13(19)10-12/h4-6,10H,1,7-9H2,2-3H3
InChIKeyBECMAEJCOIBLMN-UHFFFAOYSA-N
XLogP2.20
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.20
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

4-methyl-6-(3-methylphenyl)-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5058455
6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16813360
3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44903828
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6497132
9-(3-chlorophenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162508
9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41366273
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5074770
(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
6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6497164
9-(3-chlorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162542
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3610074
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 16589917) is 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BECMAEJCOIBLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-4-7-24-16(25)14-15(21(3)18(24)26)20-17-22(8-9-23(14)17)12-6-5-11(2)13(19)10-12/h4-6,10H,1,7-9H2,2-3H3.
What are the key properties of 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 371.83 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).