2-(4-butylanilino)-1,7-dihydropurin-6-one

C15H17N5O — CID 135435084

IUPAC2-(4-butylanilino)-1,7-dihydropurin-6-one
SMILESCCCCc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1
InChIInChI=1S/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21)
InChIKeyOPAPDEANGWQVRT-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.73
Rot. Bonds5

About 2-(4-butylanilino)-1,7-dihydropurin-6-one

2-(4-butylanilino)-1,7-dihydropurin-6-one (PubChem CID 135435084) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-(4-butylanilino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(4-butylanilino)-1,7-dihydropurin-6-one
PubChem CID135435084
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name2-(4-butylanilino)-1,7-dihydropurin-6-one
SMILESCCCCc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1
InChIInChI=1S/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21)
InChIKeyOPAPDEANGWQVRT-UHFFFAOYSA-N
XLogP2.73
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(4-butylanilino)-1,7-dihydropurin-6-one (CID 135435084) is 2-(4-butylanilino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(4-butylanilino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(4-butylanilino)-1,7-dihydropurin-6-one is CCCCc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-butylanilino)-1,7-dihydropurin-6-one?
The InChIKey is OPAPDEANGWQVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21).
What are the key properties of 2-(4-butylanilino)-1,7-dihydropurin-6-one?
2-(4-butylanilino)-1,7-dihydropurin-6-one has a molecular weight of 283.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).