7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione

C14H19FN4O2 — CID 118558969

IUPAC7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCC(CF)CC1
InChIInChI=1S/C14H19FN4O2/c1-18-12-11(13(20)17-14(18)21)19(8-16-12)7-10-4-2-9(6-15)3-5-10/h8-10H,2-7H2,1H3,(H,17,20,21)
InChIKeyVOYDBWYXDDUDQE-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.20
Rot. Bonds3

About 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione

7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione (PubChem CID 118558969) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione
PubChem CID118558969
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCC(CF)CC1
InChIInChI=1S/C14H19FN4O2/c1-18-12-11(13(20)17-14(18)21)19(8-16-12)7-10-4-2-9(6-15)3-5-10/h8-10H,2-7H2,1H3,(H,17,20,21)
InChIKeyVOYDBWYXDDUDQE-UHFFFAOYSA-N
XLogP1.20
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pentoxifylline
CID 4740
Propentofylline
CID 4938
Pentifylline
CID 70569
Isbufylline
CID 65681
Etamiphyllin
CID 28329
Lomifylline
CID 65599
8-Cyclohexylcaffeine
CID 225229
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 847168
Cpfpx
CID 5461879

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione (CID 118558969) is 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1ncn2CC1CCC(CF)CC1.
What is the InChIKey of 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is VOYDBWYXDDUDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-18-12-11(13(20)17-14(18)21)19(8-16-12)7-10-4-2-9(6-15)3-5-10/h8-10H,2-7H2,1H3,(H,17,20,21).
What are the key properties of 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione?
7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 294.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(fluoromethyl)cyclohexyl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 118558969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).