tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium

C20H29N3O2S — CID 174056333

IUPACtert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(CC3CC3)n(C)c(=O)c2c1
InChIInChI=1S/C20H29N3O2S/c1-12-9-15(13(2)22-26(25)20(3,4)5)18-16(10-12)19(24)23(6)17(21-18)11-14-7-8-14/h9-10,13-14,22H,7-8,11H2,1-6H3
InChIKeyKGQGJJGLFWOFLE-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium

tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium (PubChem CID 174056333) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
PubChem CID174056333
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Nametert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
SMILESCc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(CC3CC3)n(C)c(=O)c2c1
InChIInChI=1S/C20H29N3O2S/c1-12-9-15(13(2)22-26(25)20(3,4)5)18-16(10-12)19(24)23(6)17(21-18)11-14-7-8-14/h9-10,13-14,22H,7-8,11H2,1-6H3
InChIKeyKGQGJJGLFWOFLE-UHFFFAOYSA-N
XLogP3.31
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium (CID 174056333) is tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium is Cc1cc(C(C)N[S+]([O-])C(C)(C)C)c2nc(CC3CC3)n(C)c(=O)c2c1.
What is the InChIKey of tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
The InChIKey is KGQGJJGLFWOFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-12-9-15(13(2)22-26(25)20(3,4)5)18-16(10-12)19(24)23(6)17(21-18)11-14-7-8-14/h9-10,13-14,22H,7-8,11H2,1-6H3.
What are the key properties of tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium?
tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium has a molecular weight of 375.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium is sourced from PubChem (CID 174056333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).