1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H23N5O2 — CID 72697651

IUPAC1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O
InChIInChI=1S/C21H23N5O2/c1-5-11-26-19(27)17-18(23(4)21(26)28)22-20-24(12-6-13-25(17)20)16-9-7-15(8-10-16)14(2)3/h1,7-10,14H,6,11-13H2,2-4H3
InChIKeyJEAZQBXVMIQRBV-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.20
Rot. Bonds3

About 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72697651) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72697651
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O
InChIInChI=1S/C21H23N5O2/c1-5-11-26-19(27)17-18(23(4)21(26)28)22-20-24(12-6-13-25(17)20)16-9-7-15(8-10-16)14(2)3/h1,7-10,14H,6,11-13H2,2-4H3
InChIKeyJEAZQBXVMIQRBV-UHFFFAOYSA-N
XLogP2.20
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-9-(4-methylphenyl)-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5159470
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3759085
3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891153
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604792
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16623990
3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3589565
3-[(3,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3725193

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72697651) is 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O.
What is the InChIKey of 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is JEAZQBXVMIQRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-5-11-26-19(27)17-18(23(4)21(26)28)22-20-24(12-6-13-25(17)20)16-9-7-15(8-10-16)14(2)3/h1,7-10,14H,6,11-13H2,2-4H3.
What are the key properties of 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 377.45 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 1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72697651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).