4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid

C13H12F2N4O2 — CID 22707660

IUPAC4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C13H12F2N4O2/c14-9-5-8-11(6-10(9)15)16-7-17-12(8)18-1-3-19(4-2-18)13(20)21/h5-7H,1-4H2,(H,20,21)
InChIKeyHGFRJAAOIYWTFR-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.71
Rot. Bonds1

About 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid

4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid (PubChem CID 22707660) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid
PubChem CID22707660
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C13H12F2N4O2/c14-9-5-8-11(6-10(9)15)16-7-17-12(8)18-1-3-19(4-2-18)13(20)21/h5-7H,1-4H2,(H,20,21)
InChIKeyHGFRJAAOIYWTFR-UHFFFAOYSA-N
XLogP1.71
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-acetyl-7-bromoquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267423
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
(4-chlorophenyl)-[3-[4-(6,7-difluoroquinazolin-4-yl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68509311
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-(3-ethyl-2-oxo-1H-imidazo[4,5-g]quinazolin-8-yl)piperazine-1-carboxylic acid
CID 22707521
tert-butyl 4-[7-(difluoromethoxy)-6-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 178126716
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231
2-[4-(7-fluoro-6-methoxyquinazolin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 133475633
4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 155267470
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid (CID 22707660) is 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncnc3cc(F)c(F)cc23)CC1.
What is the InChIKey of 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is HGFRJAAOIYWTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c14-9-5-8-11(6-10(9)15)16-7-17-12(8)18-1-3-19(4-2-18)13(20)21/h5-7H,1-4H2,(H,20,21).
What are the key properties of 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid?
4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 22707660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).