N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide

C19H21F3N4O — CID 71853326

IUPACN-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCc1nc2c(c(C(F)(F)F)n1)CC(C(=O)NCCNc1ccccc1)CC2
InChIInChI=1S/C19H21F3N4O/c1-12-25-16-8-7-13(11-15(16)17(26-12)19(20,21)22)18(27)24-10-9-23-14-5-3-2-4-6-14/h2-6,13,23H,7-11H2,1H3,(H,24,27)
InChIKeyUYZMGIDKNCNAOD-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.14
Rot. Bonds5

About N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide

N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide (PubChem CID 71853326) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
PubChem CID71853326
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC NameN-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCc1nc2c(c(C(F)(F)F)n1)CC(C(=O)NCCNc1ccccc1)CC2
InChIInChI=1S/C19H21F3N4O/c1-12-25-16-8-7-13(11-15(16)17(26-12)19(20,21)22)18(27)24-10-9-23-14-5-3-2-4-6-14/h2-6,13,23H,7-11H2,1H3,(H,24,27)
InChIKeyUYZMGIDKNCNAOD-UHFFFAOYSA-N
XLogP3.14
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The IUPAC name of N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide (CID 71853326) is N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide.
What is the SMILES notation for N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The canonical SMILES for N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide is Cc1nc2c(c(C(F)(F)F)n1)CC(C(=O)NCCNc1ccccc1)CC2.
What is the InChIKey of N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The InChIKey is UYZMGIDKNCNAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-12-25-16-8-7-13(11-15(16)17(26-12)19(20,21)22)18(27)24-10-9-23-14-5-3-2-4-6-14/h2-6,13,23H,7-11H2,1H3,(H,24,27).
What are the key properties of N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide is sourced from PubChem (CID 71853326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).