4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile

C20H19F3N6O2 — CID 170146194

IUPAC4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile
SMILESCOCCOc1cc2c(NCc3cc(N)nc(C(F)(F)F)c3)nc(C)nc2cc1C#N
InChIInChI=1S/C20H19F3N6O2/c1-11-27-15-7-13(9-24)16(31-4-3-30-2)8-14(15)19(28-11)26-10-12-5-17(20(21,22)23)29-18(25)6-12/h5-8H,3-4,10H2,1-2H3,(H2,25,29)(H,26,27,28)
InChIKeyZCVBWEGLIFYBNU-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.44
Rot. Bonds7

About 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile

4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile (PubChem CID 170146194) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile.

Molecular Properties

Compound Name4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile
PubChem CID170146194
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile
SMILESCOCCOc1cc2c(NCc3cc(N)nc(C(F)(F)F)c3)nc(C)nc2cc1C#N
InChIInChI=1S/C20H19F3N6O2/c1-11-27-15-7-13(9-24)16(31-4-3-30-2)8-14(15)19(28-11)26-10-12-5-17(20(21,22)23)29-18(25)6-12/h5-8H,3-4,10H2,1-2H3,(H2,25,29)(H,26,27,28)
InChIKeyZCVBWEGLIFYBNU-UHFFFAOYSA-N
XLogP3.44
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile?
The IUPAC name of 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile (CID 170146194) is 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile.
What is the SMILES notation for 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile?
The canonical SMILES for 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile is COCCOc1cc2c(NCc3cc(N)nc(C(F)(F)F)c3)nc(C)nc2cc1C#N.
What is the InChIKey of 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile?
The InChIKey is ZCVBWEGLIFYBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-11-27-15-7-13(9-24)16(31-4-3-30-2)8-14(15)19(28-11)26-10-12-5-17(20(21,22)23)29-18(25)6-12/h5-8H,3-4,10H2,1-2H3,(H2,25,29)(H,26,27,28).
What are the key properties of 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile?
4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile has a molecular weight of 432.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazoline-7-carbonitrile is sourced from PubChem (CID 170146194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).