6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one

C13H12N4O2S — CID 136914220

IUPAC6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one
SMILESCc1nc(Sc2cc3nc[nH]c(=O)c3cc2N)oc1C
InChIInChI=1S/C13H12N4O2S/c1-6-7(2)19-13(17-6)20-11-4-10-8(3-9(11)14)12(18)16-5-15-10/h3-5H,14H2,1-2H3,(H,15,16,18)
InChIKeyLIESRTBLGAKAON-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.26
Rot. Bonds2

About 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one

6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one (PubChem CID 136914220) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one
PubChem CID136914220
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one
SMILESCc1nc(Sc2cc3nc[nH]c(=O)c3cc2N)oc1C
InChIInChI=1S/C13H12N4O2S/c1-6-7(2)19-13(17-6)20-11-4-10-8(3-9(11)14)12(18)16-5-15-10/h3-5H,14H2,1-2H3,(H,15,16,18)
InChIKeyLIESRTBLGAKAON-UHFFFAOYSA-N
XLogP2.26
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one (CID 136914220) is 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one is Cc1nc(Sc2cc3nc[nH]c(=O)c3cc2N)oc1C.
What is the InChIKey of 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
The InChIKey is LIESRTBLGAKAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-6-7(2)19-13(17-6)20-11-4-10-8(3-9(11)14)12(18)16-5-15-10/h3-5H,14H2,1-2H3,(H,15,16,18).
What are the key properties of 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one?
6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one has a molecular weight of 288.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136914220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).