8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

C20H24N6O2 — CID 74806738

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCc1cc(C)n(C2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)n1
InChIInChI=1S/C20H24N6O2/c1-13-12-14(2)26(23-13)19-21-17-16(18(27)22-20(28)24(17)3)25(19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12,16-17H,7,10-11H2,1-3H3,(H,22,27,28)
InChIKeyPQLVQWHDCHKBIV-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.53
Rot. Bonds4

About 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74806738) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID74806738
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCc1cc(C)n(C2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)n1
InChIInChI=1S/C20H24N6O2/c1-13-12-14(2)26(23-13)19-21-17-16(18(27)22-20(28)24(17)3)25(19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12,16-17H,7,10-11H2,1-3H3,(H,22,27,28)
InChIKeyPQLVQWHDCHKBIV-UHFFFAOYSA-N
XLogP1.53
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74806737
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78201584
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (CID 74806738) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is Cc1cc(C)n(C2=NC3C(C(=O)NC(=O)N3C)N2CCCc2ccccc2)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is PQLVQWHDCHKBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13-12-14(2)26(23-13)19-21-17-16(18(27)22-20(28)24(17)3)25(19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12,16-17H,7,10-11H2,1-3H3,(H,22,27,28).
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 380.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74806738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).