2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

C24H26ClFN4O2 — CID 59213012

IUPAC2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCN(c2nc(-c3ccccc3F)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-24(2,3)15-32-23(31)30-12-10-29(11-13-30)22-18-14-16(25)8-9-20(18)27-21(28-22)17-6-4-5-7-19(17)26/h4-9,14H,10-13,15H2,1-3H3
InChIKeyKHMQJYMPJMHEGR-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.39
Rot. Bonds3

About 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 59213012) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID59213012
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCN(c2nc(-c3ccccc3F)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-24(2,3)15-32-23(31)30-12-10-29(11-13-30)22-18-14-16(25)8-9-20(18)27-21(28-22)17-6-4-5-7-19(17)26/h4-9,14H,10-13,15H2,1-3H3
InChIKeyKHMQJYMPJMHEGR-UHFFFAOYSA-N
XLogP5.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 59213012) is 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)COC(=O)N1CCN(c2nc(-c3ccccc3F)nc3ccc(Cl)cc23)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is KHMQJYMPJMHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-24(2,3)15-32-23(31)30-12-10-29(11-13-30)22-18-14-16(25)8-9-20(18)27-21(28-22)17-6-4-5-7-19(17)26/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[6-chloro-2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59213012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).