6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine

C19H12ClF2N9O — CID 162722448

IUPAC6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc2n1
InChIInChI=1S/C19H12ClF2N9O/c20-13-6-10(17-27-28-18(32-17)15(21)22)1-2-11(13)8-31-29-16(26-30-31)9-3-4-14-12(5-9)7-24-19(23)25-14/h1-7,15H,8H2,(H2,23,24,25)
InChIKeyKJSNSLLVOBHWLX-UHFFFAOYSA-N
MW455.82 g/mol
LogP3.55
Rot. Bonds5

About 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine

6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine (PubChem CID 162722448) has the molecular formula C19H12ClF2N9O and a molecular weight of 455.82 g/mol. Its IUPAC name is 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine
PubChem CID162722448
Molecular FormulaC19H12ClF2N9O
Molecular Weight455.82 g/mol
Exact Mass455.08
IUPAC Name6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc2n1
InChIInChI=1S/C19H12ClF2N9O/c20-13-6-10(17-27-28-18(32-17)15(21)22)1-2-11(13)8-31-29-16(26-30-31)9-3-4-14-12(5-9)7-24-19(23)25-14/h1-7,15H,8H2,(H2,23,24,25)
InChIKeyKJSNSLLVOBHWLX-UHFFFAOYSA-N
XLogP3.55
TPSA134.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine?
The IUPAC name of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine (CID 162722448) is 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine.
What is the SMILES notation for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine?
The canonical SMILES for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine is Nc1ncc2cc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)n3)ccc2n1.
What is the InChIKey of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine?
The InChIKey is KJSNSLLVOBHWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N9O/c20-13-6-10(17-27-28-18(32-17)15(21)22)1-2-11(13)8-31-29-16(26-30-31)9-3-4-14-12(5-9)7-24-19(23)25-14/h1-7,15H,8H2,(H2,23,24,25).
What are the key properties of 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine?
6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine has a molecular weight of 455.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]quinazolin-2-amine is sourced from PubChem (CID 162722448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).