2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one

C14H15N5O — CID 135435086

IUPAC2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one
SMILESCCc1cc(Nc2nc3nc[nH]c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C14H15N5O/c1-3-9-6-10(5-4-8(9)2)17-14-18-12-11(13(20)19-14)15-7-16-12/h4-7H,3H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyJUIJZZPKQVQVDL-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.26
Rot. Bonds3

About 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one

2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one (PubChem CID 135435086) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one
PubChem CID135435086
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one
SMILESCCc1cc(Nc2nc3nc[nH]c3c(=O)[nH]2)ccc1C
InChIInChI=1S/C14H15N5O/c1-3-9-6-10(5-4-8(9)2)17-14-18-12-11(13(20)19-14)15-7-16-12/h4-7H,3H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyJUIJZZPKQVQVDL-UHFFFAOYSA-N
XLogP2.26
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one (CID 135435086) is 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one is CCc1cc(Nc2nc3nc[nH]c3c(=O)[nH]2)ccc1C.
What is the InChIKey of 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one?
The InChIKey is JUIJZZPKQVQVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-3-9-6-10(5-4-8(9)2)17-14-18-12-11(13(20)19-14)15-7-16-12/h4-7H,3H2,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one?
2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one has a molecular weight of 269.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methylanilino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).