2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile

C21H21ClFN5 — CID 135382678

IUPAC2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile
SMILESCCC(CC)CNc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C#N)cccc12
InChIInChI=1S/C21H21ClFN5/c1-3-13(4-2)12-25-20-16-7-5-6-14(11-24)19(16)27-21(28-20)26-15-8-9-18(23)17(22)10-15/h5-10,13H,3-4,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyWYRHOOFOHFEJNQ-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.89
Rot. Bonds7

About 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile

2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile (PubChem CID 135382678) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile
PubChem CID135382678
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC Name2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile
SMILESCCC(CC)CNc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C#N)cccc12
InChIInChI=1S/C21H21ClFN5/c1-3-13(4-2)12-25-20-16-7-5-6-14(11-24)19(16)27-21(28-20)26-15-8-9-18(23)17(22)10-15/h5-10,13H,3-4,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyWYRHOOFOHFEJNQ-UHFFFAOYSA-N
XLogP5.89
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile (CID 135382678) is 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile is CCC(CC)CNc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C#N)cccc12.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile?
The InChIKey is WYRHOOFOHFEJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5/c1-3-13(4-2)12-25-20-16-7-5-6-14(11-24)19(16)27-21(28-20)26-15-8-9-18(23)17(22)10-15/h5-10,13H,3-4,12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile?
2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile has a molecular weight of 397.89 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile is sourced from PubChem (CID 135382678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).