N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide

C22H31FN4O2S — CID 123991816

IUPACN-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide
SMILESCCC(C)C(C)=C(C)/C(=N\C)Nc1ncnc2cc(F)c(S(=O)(=O)C(C)(C)C)cc12
InChIInChI=1S/C22H31FN4O2S/c1-9-13(2)14(3)15(4)20(24-8)27-21-16-10-19(30(28,29)22(5,6)7)17(23)11-18(16)25-12-26-21/h10-13H,9H2,1-8H3,(H,24,25,26,27)
InChIKeyNYITZGSUASGWOO-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.16
Rot. Bonds5

About N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide

N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide (PubChem CID 123991816) has the molecular formula C22H31FN4O2S and a molecular weight of 434.58 g/mol. Its IUPAC name is N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide.

Molecular Properties

Compound NameN-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide
PubChem CID123991816
Molecular FormulaC22H31FN4O2S
Molecular Weight434.58 g/mol
Exact Mass434.22
IUPAC NameN-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide
SMILESCCC(C)C(C)=C(C)/C(=N\C)Nc1ncnc2cc(F)c(S(=O)(=O)C(C)(C)C)cc12
InChIInChI=1S/C22H31FN4O2S/c1-9-13(2)14(3)15(4)20(24-8)27-21-16-10-19(30(28,29)22(5,6)7)17(23)11-18(16)25-12-26-21/h10-13H,9H2,1-8H3,(H,24,25,26,27)
InChIKeyNYITZGSUASGWOO-UHFFFAOYSA-N
XLogP5.16
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide?
The IUPAC name of N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide (CID 123991816) is N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide.
What is the SMILES notation for N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide?
The canonical SMILES for N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide is CCC(C)C(C)=C(C)/C(=N\C)Nc1ncnc2cc(F)c(S(=O)(=O)C(C)(C)C)cc12.
What is the InChIKey of N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide?
The InChIKey is NYITZGSUASGWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2S/c1-9-13(2)14(3)15(4)20(24-8)27-21-16-10-19(30(28,29)22(5,6)7)17(23)11-18(16)25-12-26-21/h10-13H,9H2,1-8H3,(H,24,25,26,27).
What are the key properties of N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide?
N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide has a molecular weight of 434.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylsulfonyl-7-fluoroquinazolin-4-yl)-N',2,3,4-tetramethylhex-2-enimidamide is sourced from PubChem (CID 123991816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).