1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

C25H26N4O2 — CID 46060716

IUPAC1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C25H26N4O2/c1-16(2)19-7-9-20(10-8-19)28-23-22(24(30)29(25(28)31)21-11-12-21)27(15-26-23)14-18-6-4-5-17(3)13-18/h4-10,13,15-16,21H,11-12,14H2,1-3H3
InChIKeyLRLWORNLAMWTOA-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.16
Rot. Bonds5

About 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46060716) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID46060716
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C25H26N4O2/c1-16(2)19-7-9-20(10-8-19)28-23-22(24(30)29(25(28)31)21-11-12-21)27(15-26-23)14-18-6-4-5-17(3)13-18/h4-10,13,15-16,21H,11-12,14H2,1-3H3
InChIKeyLRLWORNLAMWTOA-UHFFFAOYSA-N
XLogP4.16
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46060716) is 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is LRLWORNLAMWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16(2)19-7-9-20(10-8-19)28-23-22(24(30)29(25(28)31)21-11-12-21)27(15-26-23)14-18-6-4-5-17(3)13-18/h4-10,13,15-16,21H,11-12,14H2,1-3H3.
What are the key properties of 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 414.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46060716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).