2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C22H27N5O2S — CID 22003971

IUPAC2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCSc1nc(OCCN2CCOCC2)c(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C22H27N5O2S/c1-30-22-24-20(27-8-6-17-4-2-3-5-18(17)7-9-27)19(16-23)21(25-22)29-15-12-26-10-13-28-14-11-26/h2-5H,6-15H2,1H3
InChIKeyBVVSFTGGHZTPOK-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.39
Rot. Bonds6

About 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22003971) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22003971
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCSc1nc(OCCN2CCOCC2)c(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C22H27N5O2S/c1-30-22-24-20(27-8-6-17-4-2-3-5-18(17)7-9-27)19(16-23)21(25-22)29-15-12-26-10-13-28-14-11-26/h2-5H,6-15H2,1H3
InChIKeyBVVSFTGGHZTPOK-UHFFFAOYSA-N
XLogP2.39
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22004005
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003927
4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 20997604
4-(2-methylsulfanylquinazolin-4-yl)morpholine
CID 658307
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
CID 177365476
3,3-dimethyl-8-morpholin-4-yl-6-(2-piperidin-1-ylethoxy)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;oxalic acid
CID 56698837
4-[2-[[4-(2-methylsulfanylphenyl)-1,3-thiazol-2-yl]oxy]ethyl]morpholine
CID 156633410
4-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]morpholine
CID 69000749
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl] cyanate
CID 143015562
3-methoxy-2-(2-morpholin-4-ylethoxy)benzonitrile
CID 22685973
5-fluoro-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 143049314

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22003971) is 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is CSc1nc(OCCN2CCOCC2)c(C#N)c(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is BVVSFTGGHZTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-30-22-24-20(27-8-6-17-4-2-3-5-18(17)7-9-27)19(16-23)21(25-22)29-15-12-26-10-13-28-14-11-26/h2-5H,6-15H2,1H3.
What are the key properties of 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 425.56 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22003971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).