tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

C19H24ClFN4O2 — CID 139540125

IUPACtert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1Cl
InChIInChI=1S/C19H24ClFN4O2/c1-5-12-10-13-16(15(21)14(12)20)22-11-23-17(13)24-6-8-25(9-7-24)18(26)27-19(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyUZYGFBYQCDVOMH-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 139540125) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID139540125
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Nametert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESCCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1Cl
InChIInChI=1S/C19H24ClFN4O2/c1-5-12-10-13-16(15(21)14(12)20)22-11-23-17(13)24-6-8-25(9-7-24)18(26)27-19(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyUZYGFBYQCDVOMH-UHFFFAOYSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (CID 139540125) is tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is CCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c(F)c1Cl.
What is the InChIKey of tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is UZYGFBYQCDVOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-5-12-10-13-16(15(21)14(12)20)22-11-23-17(13)24-6-8-25(9-7-24)18(26)27-19(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-6-ethyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 139540125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).