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

C19H18F2N4O — CID 22003927

IUPAC4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCc1nc(OCC=C(F)F)c(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C19H18F2N4O/c1-13-23-18(16(12-22)19(24-13)26-11-8-17(20)21)25-9-6-14-4-2-3-5-15(14)7-10-25/h2-5,8H,6-7,9-11H2,1H3
InChIKeyPDGWMFYOQHWCOZ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.42
Rot. Bonds4

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

4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22003927) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22003927
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCc1nc(OCC=C(F)F)c(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C19H18F2N4O/c1-13-23-18(16(12-22)19(24-13)26-11-8-17(20)21)25-9-6-14-4-2-3-5-15(14)7-10-25/h2-5,8H,6-7,9-11H2,1H3
InChIKeyPDGWMFYOQHWCOZ-UHFFFAOYSA-N
XLogP3.42
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22003927) is 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is Cc1nc(OCC=C(F)F)c(C#N)c(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is PDGWMFYOQHWCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-13-23-18(16(12-22)19(24-13)26-11-8-17(20)21)25-9-6-14-4-2-3-5-15(14)7-10-25/h2-5,8H,6-7,9-11H2,1H3.
What are the key properties of 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 356.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22003927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).