1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione

C19H22N4O3 — CID 46047698

IUPAC1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1cccc(OC)c1
InChIInChI=1S/C19H22N4O3/c1-3-9-21-12-20-17-16(21)18(24)22(11-13-7-8-13)19(25)23(17)14-5-4-6-15(10-14)26-2/h4-6,10,12-13H,3,7-9,11H2,1-2H3
InChIKeyYIEIYSVRHHUXDD-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.18
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione

1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione (PubChem CID 46047698) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione
PubChem CID46047698
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1cccc(OC)c1
InChIInChI=1S/C19H22N4O3/c1-3-9-21-12-20-17-16(21)18(24)22(11-13-7-8-13)19(25)23(17)14-5-4-6-15(10-14)26-2/h4-6,10,12-13H,3,7-9,11H2,1-2H3
InChIKeyYIEIYSVRHHUXDD-UHFFFAOYSA-N
XLogP2.18
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione (CID 46047698) is 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1cccc(OC)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione?
The InChIKey is YIEIYSVRHHUXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-9-21-12-20-17-16(21)18(24)22(11-13-7-8-13)19(25)23(17)14-5-4-6-15(10-14)26-2/h4-6,10,12-13H,3,7-9,11H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione?
1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione has a molecular weight of 354.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 46047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).