7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C14H17N3O2S — CID 138696770

IUPAC7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1ccc2c(=O)[nH]c(CSC3CCOCC3)nc2c1
InChIInChI=1S/C14H17N3O2S/c15-9-1-2-11-12(7-9)16-13(17-14(11)18)8-20-10-3-5-19-6-4-10/h1-2,7,10H,3-6,8,15H2,(H,16,17,18)
InChIKeySMXMQODVXHRQHP-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.92
Rot. Bonds3

About 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696770) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696770
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1ccc2c(=O)[nH]c(CSC3CCOCC3)nc2c1
InChIInChI=1S/C14H17N3O2S/c15-9-1-2-11-12(7-9)16-13(17-14(11)18)8-20-10-3-5-19-6-4-10/h1-2,7,10H,3-6,8,15H2,(H,16,17,18)
InChIKeySMXMQODVXHRQHP-UHFFFAOYSA-N
XLogP1.92
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696770) is 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is Nc1ccc2c(=O)[nH]c(CSC3CCOCC3)nc2c1.
What is the InChIKey of 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is SMXMQODVXHRQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-9-1-2-11-12(7-9)16-13(17-14(11)18)8-20-10-3-5-19-6-4-10/h1-2,7,10H,3-6,8,15H2,(H,16,17,18).
What are the key properties of 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 291.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).