2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol

C20H21F3N4O2 — CID 135898934

IUPAC2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol
SMILESCC(C)[C@@H](N)CNc1nc(-c2cc(OC(F)(F)F)ccc2O)nc2ccccc12
InChIInChI=1S/C20H21F3N4O2/c1-11(2)15(24)10-25-18-13-5-3-4-6-16(13)26-19(27-18)14-9-12(7-8-17(14)28)29-20(21,22)23/h3-9,11,15,28H,10,24H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyHPNBPYQYBZMDBQ-HNNXBMFYSA-N
MW406.41 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol

2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol (PubChem CID 135898934) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol
PubChem CID135898934
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol
SMILESCC(C)[C@@H](N)CNc1nc(-c2cc(OC(F)(F)F)ccc2O)nc2ccccc12
InChIInChI=1S/C20H21F3N4O2/c1-11(2)15(24)10-25-18-13-5-3-4-6-16(13)26-19(27-18)14-9-12(7-8-17(14)28)29-20(21,22)23/h3-9,11,15,28H,10,24H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyHPNBPYQYBZMDBQ-HNNXBMFYSA-N
XLogP4.30
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol (CID 135898934) is 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol is CC(C)[C@@H](N)CNc1nc(-c2cc(OC(F)(F)F)ccc2O)nc2ccccc12.
What is the InChIKey of 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol?
The InChIKey is HPNBPYQYBZMDBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-11(2)15(24)10-25-18-13-5-3-4-6-16(13)26-19(27-18)14-9-12(7-8-17(14)28)29-20(21,22)23/h3-9,11,15,28H,10,24H2,1-2H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol?
2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol has a molecular weight of 406.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-amino-3-methylbutyl]amino]quinazolin-2-yl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 135898934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).