8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one

C17H17N5O2 — CID 3232613

IUPAC8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(C)c(=O)n(C4CC4)c3n2)c1
InChIInChI=1S/C17H17N5O2/c1-10-16(23)22(12-6-7-12)15-14(19-10)9-18-17(21-15)20-11-4-3-5-13(8-11)24-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20,21)
InChIKeyXJOHUMISUWIGOA-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.58
Rot. Bonds4

About 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one

8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one (PubChem CID 3232613) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one.

Molecular Properties

Compound Name8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one
PubChem CID3232613
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(C)c(=O)n(C4CC4)c3n2)c1
InChIInChI=1S/C17H17N5O2/c1-10-16(23)22(12-6-7-12)15-14(19-10)9-18-17(21-15)20-11-4-3-5-13(8-11)24-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20,21)
InChIKeyXJOHUMISUWIGOA-UHFFFAOYSA-N
XLogP2.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one?
The IUPAC name of 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one (CID 3232613) is 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one.
What is the SMILES notation for 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one?
The canonical SMILES for 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one is COc1cccc(Nc2ncc3nc(C)c(=O)n(C4CC4)c3n2)c1.
What is the InChIKey of 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one?
The InChIKey is XJOHUMISUWIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10-16(23)22(12-6-7-12)15-14(19-10)9-18-17(21-15)20-11-4-3-5-13(8-11)24-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20,21).
What are the key properties of 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one?
8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one has a molecular weight of 323.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-2-(3-methoxyanilino)-6-methylpteridin-7-one is sourced from PubChem (CID 3232613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).