6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one

C13H16N4OS — CID 136991375

IUPAC6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one
SMILESCC1CN(c2cc3nc[nH]c(=O)c3cc2N)CCS1
InChIInChI=1S/C13H16N4OS/c1-8-6-17(2-3-19-8)12-5-11-9(4-10(12)14)13(18)16-7-15-11/h4-5,7-8H,2-3,6,14H2,1H3,(H,15,16,18)
InChIKeyPAGAJDIKAOHMDS-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.45
Rot. Bonds1

About 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one

6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one (PubChem CID 136991375) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one
PubChem CID136991375
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one
SMILESCC1CN(c2cc3nc[nH]c(=O)c3cc2N)CCS1
InChIInChI=1S/C13H16N4OS/c1-8-6-17(2-3-19-8)12-5-11-9(4-10(12)14)13(18)16-7-15-11/h4-5,7-8H,2-3,6,14H2,1H3,(H,15,16,18)
InChIKeyPAGAJDIKAOHMDS-UHFFFAOYSA-N
XLogP1.45
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-[4-(1-hydroxyethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 136762071
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
6-amino-7-(thian-4-ylamino)-3H-quinazolin-4-one
CID 136952216
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137269933
3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
CID 115612080
6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one
CID 136952215
6-amino-7-[(1-methylpyrrolidin-2-yl)methylamino]-3H-quinazolin-4-one
CID 136731490
6-amino-7-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one
CID 154256825
6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one
CID 136822002
7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one (CID 136991375) is 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one is CC1CN(c2cc3nc[nH]c(=O)c3cc2N)CCS1.
What is the InChIKey of 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one?
The InChIKey is PAGAJDIKAOHMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-6-17(2-3-19-8)12-5-11-9(4-10(12)14)13(18)16-7-15-11/h4-5,7-8H,2-3,6,14H2,1H3,(H,15,16,18).
What are the key properties of 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one?
6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one has a molecular weight of 276.37 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(2-methylthiomorpholin-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 136991375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).