4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C16H13BrF2N4O — CID 15888152

IUPAC4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(OC(F)(F)Br)ncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C16H13BrF2N4O/c17-16(18,19)24-15-13(9-20)14(21-10-22-15)23-7-5-11-3-1-2-4-12(11)6-8-23/h1-4,10H,5-8H2
InChIKeyPNCWVUCBFXXYKA-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.28
Rot. Bonds3

About 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 15888152) has the molecular formula C16H13BrF2N4O and a molecular weight of 395.21 g/mol. Its IUPAC name is 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID15888152
Molecular FormulaC16H13BrF2N4O
Molecular Weight395.21 g/mol
Exact Mass394.02
IUPAC Name4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(OC(F)(F)Br)ncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C16H13BrF2N4O/c17-16(18,19)24-15-13(9-20)14(21-10-22-15)23-7-5-11-3-1-2-4-12(11)6-8-23/h1-4,10H,5-8H2
InChIKeyPNCWVUCBFXXYKA-UHFFFAOYSA-N
XLogP3.28
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 15888152) is 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is N#Cc1c(OC(F)(F)Br)ncnc1N1CCc2ccccc2CC1.
What is the InChIKey of 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is PNCWVUCBFXXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4O/c17-16(18,19)24-15-13(9-20)14(21-10-22-15)23-7-5-11-3-1-2-4-12(11)6-8-23/h1-4,10H,5-8H2.
What are the key properties of 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 395.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(difluoro)methoxy]-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 15888152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).