tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium

C21H32N4O3S — CID 175998947

IUPACtert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium
SMILESCC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C21H32N4O3S/c1-7-17(23-29(27)21(3,4)5)15-12-14(2)13-16-18(15)22-20(24(6)19(16)26)25-8-10-28-11-9-25/h12-13,17,23H,7-11H2,1-6H3/t17-,29?/m1/s1
InChIKeyFKFQJHZXNMFLGI-RLDYEDSHSA-N
MW420.58 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium (PubChem CID 175998947) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium
PubChem CID175998947
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Nametert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium
SMILESCC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C21H32N4O3S/c1-7-17(23-29(27)21(3,4)5)15-12-14(2)13-16-18(15)22-20(24(6)19(16)26)25-8-10-28-11-9-25/h12-13,17,23H,7-11H2,1-6H3/t17-,29?/m1/s1
InChIKeyFKFQJHZXNMFLGI-RLDYEDSHSA-N
XLogP2.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
CID 174317987
8-(1-bromoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753277
8-(1-aminoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170754048
tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium
CID 175981519
tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
CID 174056333
4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid
CID 170754055
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium (CID 175998947) is tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium is CC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(N3CCOCC3)nc12.
What is the InChIKey of tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium?
The InChIKey is FKFQJHZXNMFLGI-RLDYEDSHSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-7-17(23-29(27)21(3,4)5)15-12-14(2)13-16-18(15)22-20(24(6)19(16)26)25-8-10-28-11-9-25/h12-13,17,23H,7-11H2,1-6H3/t17-,29?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium has a molecular weight of 420.58 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium is sourced from PubChem (CID 175998947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).