tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate

C18H21F2N3O2 — CID 59551691

IUPACtert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)16-12-8-13(19)14(20)9-15(12)21-10-22-16/h8-11H,4-7H2,1-3H3
InChIKeyJZGCUZPQRUPFCU-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate (PubChem CID 59551691) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate
PubChem CID59551691
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)16-12-8-13(19)14(20)9-15(12)21-10-22-16/h8-11H,4-7H2,1-3H3
InChIKeyJZGCUZPQRUPFCU-UHFFFAOYSA-N
XLogP4.02
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Acetyl-1-piperazinyl)quinazoline
CID 594152
4-(2-(1-Benzylpiperidin-4-yl)ethyl)quinazoline
CID 10404467
Ethyl 4-(4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 3744606
Ethyl 4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 2950708
Ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)-4-quinazolinyl]-1-piperazinecarboxylate
CID 993364
4-(1-Acetyl-4-piperidinyl)-2-aminoquinazoline
CID 15428776
1-[4-(2-Aminoquinazolin-4-yl)piperidin-1-yl]pentan-1-one
CID 44275535
Tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 24752963
2,2,2-Trifluoro-1-[4-(4-phenylquinazolin-2-yl)piperazino]ethanone
CID 1145410
Ethyl 4-(4-aminoquinazolin-2-yl)piperazine-1-carboxylate
CID 52108096
Ethyl 4-(4-(methylamino)quinazolin-2-yl)piperazine-1-carboxylate
CID 52108335
Ethyl 4-(4-(pyrrolidin-1-yl)quinazolin-2-yl)piperazine-1-carboxylate
CID 52109172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate (CID 59551691) is tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncnc3cc(F)c(F)cc23)CC1.
What is the InChIKey of tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate?
The InChIKey is JZGCUZPQRUPFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)23-6-4-11(5-7-23)16-12-8-13(19)14(20)9-15(12)21-10-22-16/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,7-difluoroquinazolin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59551691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).