8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C22H26N6O2 — CID 11495161

IUPAC8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4C)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N6O2/c1-4-10-27-20-18(21(29)28(11-5-2)22(27)30)24-19(25-20)17-12-23-26(14-17)13-16-9-7-6-8-15(16)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,24,25)
InChIKeyCURJJPJNMIVODA-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.93
Rot. Bonds7

About 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11495161) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11495161
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4C)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N6O2/c1-4-10-27-20-18(21(29)28(11-5-2)22(27)30)24-19(25-20)17-12-23-26(14-17)13-16-9-7-6-8-15(16)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,24,25)
InChIKeyCURJJPJNMIVODA-UHFFFAOYSA-N
XLogP2.93
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

Cvt-6883
CID 11270783
Etc-159
CID 86280523
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
1,3-Diethyl-8-phenylxanthine
CID 1328
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
1H-Purine-2,6,dione, 3,7-dihydro-1-methyl-8-phenyl-3-propyl-
CID 3075952
1H-Purine-2,6,dione, 3,7-dihydro-3-methyl-8-phenyl-1-propyl-
CID 3075953
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11495161) is 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4C)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is CURJJPJNMIVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-4-10-27-20-18(21(29)28(11-5-2)22(27)30)24-19(25-20)17-12-23-26(14-17)13-16-9-7-6-8-15(16)3/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 406.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11495161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).