8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione

C25H34N4O3 — CID 11995348

IUPAC8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCC(COCc4ccccc4)CC3)nc2n(CCC)c1=O
InChIInChI=1S/C25H34N4O3/c1-3-14-28-23-21(24(30)29(15-4-2)25(28)31)26-22(27-23)20-12-10-19(11-13-20)17-32-16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3,(H,26,27)
InChIKeyLIHIDLZRLXNKCU-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.20
Rot. Bonds9

About 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11995348) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11995348
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCC(COCc4ccccc4)CC3)nc2n(CCC)c1=O
InChIInChI=1S/C25H34N4O3/c1-3-14-28-23-21(24(30)29(15-4-2)25(28)31)26-22(27-23)20-12-10-19(11-13-20)17-32-16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3,(H,26,27)
InChIKeyLIHIDLZRLXNKCU-UHFFFAOYSA-N
XLogP4.20
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11995348) is 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C3CCC(COCc4ccccc4)CC3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is LIHIDLZRLXNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-3-14-28-23-21(24(30)29(15-4-2)25(28)31)26-22(27-23)20-12-10-19(11-13-20)17-32-16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3,(H,26,27).
What are the key properties of 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 438.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(phenylmethoxymethyl)cyclohexyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11995348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).