2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide

C20H14F3N5O — CID 122444991

IUPAC2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
InChIKeyVNFYEAXYLYCUEQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.71
Rot. Bonds3

About 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide

2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide (PubChem CID 122444991) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide
PubChem CID122444991
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC Name2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
InChIKeyVNFYEAXYLYCUEQ-UHFFFAOYSA-N
XLogP3.71
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide (CID 122444991) is 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide is Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide?
The InChIKey is VNFYEAXYLYCUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O/c21-20(22,23)14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28).
What are the key properties of 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide?
2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethyl)quinazoline-4-carboxamide is sourced from PubChem (CID 122444991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).