4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one

C12H13N3O2 — CID 105489297

IUPAC4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one
SMILESCOc1cccc2c(C3(N)CC3)[nH]c(=O)nc12
InChIInChI=1S/C12H13N3O2/c1-17-8-4-2-3-7-9(8)14-11(16)15-10(7)12(13)5-6-12/h2-4H,5-6,13H2,1H3,(H,14,15,16)
InChIKeyXOFYXBLNAFBJFA-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.88
Rot. Bonds2

About 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one

4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one (PubChem CID 105489297) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one.

Molecular Properties

Compound Name4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one
PubChem CID105489297
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one
SMILESCOc1cccc2c(C3(N)CC3)[nH]c(=O)nc12
InChIInChI=1S/C12H13N3O2/c1-17-8-4-2-3-7-9(8)14-11(16)15-10(7)12(13)5-6-12/h2-4H,5-6,13H2,1H3,(H,14,15,16)
InChIKeyXOFYXBLNAFBJFA-UHFFFAOYSA-N
XLogP0.88
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one?
The IUPAC name of 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one (CID 105489297) is 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one.
What is the SMILES notation for 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one?
The canonical SMILES for 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one is COc1cccc2c(C3(N)CC3)[nH]c(=O)nc12.
What is the InChIKey of 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one?
The InChIKey is XOFYXBLNAFBJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-8-4-2-3-7-9(8)14-11(16)15-10(7)12(13)5-6-12/h2-4H,5-6,13H2,1H3,(H,14,15,16).
What are the key properties of 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one?
4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one has a molecular weight of 231.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclopropyl)-8-methoxy-3H-quinazolin-2-one is sourced from PubChem (CID 105489297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).