5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one

C12H13N3O2 — CID 137002408

IUPAC5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one
SMILES[2H]c1c(C2CNCCO2)c([2H])c2nc[nH]c(=O)c2c1[2H]
InChIInChI=1S/C12H13N3O2/c16-12-9-2-1-8(5-10(9)14-7-15-12)11-6-13-3-4-17-11/h1-2,5,7,11,13H,3-4,6H2,(H,14,15,16)/i1D,2D,5D
InChIKeyHSSZXHRRNNUWCV-FYFKOAPZSA-N
MW234.27 g/mol
LogP0.58
Rot. Bonds1

About 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one

5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one (PubChem CID 137002408) has the molecular formula C12H13N3O2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one
PubChem CID137002408
Molecular FormulaC12H13N3O2
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one
SMILES[2H]c1c(C2CNCCO2)c([2H])c2nc[nH]c(=O)c2c1[2H]
InChIInChI=1S/C12H13N3O2/c16-12-9-2-1-8(5-10(9)14-7-15-12)11-6-13-3-4-17-11/h1-2,5,7,11,13H,3-4,6H2,(H,14,15,16)/i1D,2D,5D
InChIKeyHSSZXHRRNNUWCV-FYFKOAPZSA-N
XLogP0.58
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one
CID 137002409
5-chloro-4-(morpholin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586606
2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one
CID 178029081
azane;2-phenylmorpholine
CID 174664757
2-(6-bromo-3-pyridinyl)morpholine;hydrochloride
CID 170910722
5-amino-4-(morpholin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586612
4-[(2R)-morpholin-2-yl]benzoic acid
CID 96582723
5-iodo-4-(morpholin-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136979027
(2R)-2-(4-chlorophenyl)morpholine;hydrochloride
CID 119056973
(2S)-2-(4-methylsulfonylphenyl)morpholine
CID 93302356
(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 94552518
2-(3-bromo-4-methylphenyl)morpholine
CID 83730909

Frequently Asked Questions

What is the IUPAC name of 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one?
The IUPAC name of 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one (CID 137002408) is 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one.
What is the SMILES notation for 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one?
The canonical SMILES for 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one is [2H]c1c(C2CNCCO2)c([2H])c2nc[nH]c(=O)c2c1[2H].
What is the InChIKey of 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one?
The InChIKey is HSSZXHRRNNUWCV-FYFKOAPZSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12-9-2-1-8(5-10(9)14-7-15-12)11-6-13-3-4-17-11/h1-2,5,7,11,13H,3-4,6H2,(H,14,15,16)/i1D,2D,5D.
What are the key properties of 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one?
5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one has a molecular weight of 234.27 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trideuterio-7-morpholin-2-yl-3H-quinazolin-4-one is sourced from PubChem (CID 137002408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).