7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione

C20H24F2N4O3 — CID 4687375

IUPAC7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C20H24F2N4O3/c1-4-5-10-25-15-17(26(11-12(2)3)20(28)24-18(15)27)23-16(25)13-6-8-14(9-7-13)29-19(21)22/h6-9,12,19H,4-5,10-11H2,1-3H3,(H,24,27,28)
InChIKeyWZIHAJKIBKUTLF-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.61
Rot. Bonds8

About 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione

7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 4687375) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione
PubChem CID4687375
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione
SMILESCCCCn1c(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C20H24F2N4O3/c1-4-5-10-25-15-17(26(11-12(2)3)20(28)24-18(15)27)23-16(25)13-6-8-14(9-7-13)29-19(21)22/h6-9,12,19H,4-5,10-11H2,1-3H3,(H,24,27,28)
InChIKeyWZIHAJKIBKUTLF-UHFFFAOYSA-N
XLogP3.61
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
Xanthine amine congener
CID 5697
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-methoxy-2,3-dimethylphenyl)ethenyl)-7-methyl-1,3-dipropyl-, (E)-
CID 6448777
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448781
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione (CID 4687375) is 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione is CCCCn1c(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is WZIHAJKIBKUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-4-5-10-25-15-17(26(11-12(2)3)20(28)24-18(15)27)23-16(25)13-6-8-14(9-7-13)29-19(21)22/h6-9,12,19H,4-5,10-11H2,1-3H3,(H,24,27,28).
What are the key properties of 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione?
7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 406.43 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4687375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).