tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

C18H22ClFN4O2 — CID 129227037

IUPACtert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)cc(Cl)cc12
InChIInChI=1S/C18H22ClFN4O2/c1-11-9-23(17(25)26-18(2,3)4)5-6-24(11)16-13-7-12(19)8-14(20)15(13)21-10-22-16/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyKMGSNJGPIRJQNR-NSHDSACASA-N
MW380.85 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 129227037) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID129227037
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Nametert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)cc(Cl)cc12
InChIInChI=1S/C18H22ClFN4O2/c1-11-9-23(17(25)26-18(2,3)4)5-6-24(11)16-13-7-12(19)8-14(20)15(13)21-10-22-16/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m0/s1
InChIKeyKMGSNJGPIRJQNR-NSHDSACASA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (CID 129227037) is tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c(F)cc(Cl)cc12.
What is the InChIKey of tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KMGSNJGPIRJQNR-NSHDSACASA-N. The full InChI is InChI=1S/C18H22ClFN4O2/c1-11-9-23(17(25)26-18(2,3)4)5-6-24(11)16-13-7-12(19)8-14(20)15(13)21-10-22-16/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 380.85 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129227037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).