2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

C18H17F3N4O — CID 15888147

IUPAC2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
SMILESCc1nc(OCC(F)(F)F)c(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C18H17F3N4O/c1-12-23-16(15(10-22)17(24-12)26-11-18(19,20)21)25-8-6-13-4-2-3-5-14(13)7-9-25/h2-5H,6-9,11H2,1H3
InChIKeyIKQVJEBCZCQZDS-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.20
Rot. Bonds3

About 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile (PubChem CID 15888147) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
PubChem CID15888147
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
SMILESCc1nc(OCC(F)(F)F)c(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C18H17F3N4O/c1-12-23-16(15(10-22)17(24-12)26-11-18(19,20)21)25-8-6-13-4-2-3-5-14(13)7-9-25/h2-5H,6-9,11H2,1H3
InChIKeyIKQVJEBCZCQZDS-UHFFFAOYSA-N
XLogP3.20
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile (CID 15888147) is 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile is Cc1nc(OCC(F)(F)F)c(C#N)c(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The InChIKey is IKQVJEBCZCQZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-12-23-16(15(10-22)17(24-12)26-11-18(19,20)21)25-8-6-13-4-2-3-5-14(13)7-9-25/h2-5H,6-9,11H2,1H3.
What are the key properties of 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile has a molecular weight of 362.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 15888147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).