8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione

C22H28N4O3 — CID 15010010

IUPAC8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(c3ccc(OC)cc3)C3CC3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O3/c1-4-12-25-20-18(21(27)26(13-5-2)22(25)28)23-19(24-20)17(14-6-7-14)15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKeyKCKCLVOXBVFOGG-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.26
Rot. Bonds8

About 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 15010010) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID15010010
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(c3ccc(OC)cc3)C3CC3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O3/c1-4-12-25-20-18(21(27)26(13-5-2)22(25)28)23-19(24-20)17(14-6-7-14)15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKeyKCKCLVOXBVFOGG-UHFFFAOYSA-N
XLogP3.26
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 15010010) is 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C(c3ccc(OC)cc3)C3CC3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is KCKCLVOXBVFOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-12-25-20-18(21(27)26(13-5-2)22(25)28)23-19(24-20)17(14-6-7-14)15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,23,24).
What are the key properties of 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropyl-(4-methoxyphenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 15010010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).