5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one

C12H13N3O2 — CID 137002409

IUPAC5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one
SMILES[2H]c1c(N2CCOCC2)c([2H])c2nc[nH]c(=O)c2c1[2H]
InChIInChI=1S/C12H13N3O2/c16-12-10-2-1-9(7-11(10)13-8-14-12)15-3-5-17-6-4-15/h1-2,7-8H,3-6H2,(H,13,14,16)/i1D,2D,7D
InChIKeyNBTYLMFLZWTFJP-INGJNWSJSA-N
MW234.27 g/mol
LogP0.76
Rot. Bonds1

About 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one

5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one (PubChem CID 137002409) has the molecular formula C12H13N3O2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one
PubChem CID137002409
Molecular FormulaC12H13N3O2
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one
SMILES[2H]c1c(N2CCOCC2)c([2H])c2nc[nH]c(=O)c2c1[2H]
InChIInChI=1S/C12H13N3O2/c16-12-10-2-1-9(7-11(10)13-8-14-12)15-3-5-17-6-4-15/h1-2,7-8H,3-6H2,(H,13,14,16)/i1D,2D,7D
InChIKeyNBTYLMFLZWTFJP-INGJNWSJSA-N
XLogP0.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one
CID 137002408
7-chloro-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870849
6-morpholin-4-yl-1H-benzimidazole-4-carboxylic acid
CID 118539723
7-[(3R)-3-methylmorpholin-4-yl]-3H-quinazolin-4-one
CID 175074692
8-hydroxy-6-(morpholine-4-carbonyl)-3H-quinazolin-4-one
CID 136608339
6-amino-7-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one
CID 154256825
5-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-morpholin-4-ylphenyl)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137125492
6-morpholin-4-yl-1H-benzimidazole-4-carboxamide
CID 123491353
11-morpholin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 135692645
5-(3-aminopropylamino)-7-(4-morpholin-4-ylphenyl)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870859
7-(4-phenyl-1,4-diazepane-1-carbonyl)-3H-quinazolin-4-one
CID 136559134
8-(2-morpholin-4-ylethoxy)-3H-benzo[g]quinazolin-4-one
CID 141053579

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?
The IUPAC name of 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one (CID 137002409) is 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one.
What is the SMILES notation for 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?
The canonical SMILES for 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one is [2H]c1c(N2CCOCC2)c([2H])c2nc[nH]c(=O)c2c1[2H].
What is the InChIKey of 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?
The InChIKey is NBTYLMFLZWTFJP-INGJNWSJSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12-10-2-1-9(7-11(10)13-8-14-12)15-3-5-17-6-4-15/h1-2,7-8H,3-6H2,(H,13,14,16)/i1D,2D,7D.
What are the key properties of 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?
5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one has a molecular weight of 234.27 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one is sourced from PubChem (CID 137002409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).