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

C18H20N4O — CID 22003964

IUPAC4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCCOc1nc(C)nc(N2CCc3ccccc3CC2)c1C#N
InChIInChI=1S/C18H20N4O/c1-3-23-18-16(12-19)17(20-13(2)21-18)22-10-8-14-6-4-5-7-15(14)9-11-22/h4-7H,3,8-11H2,1-2H3
InChIKeyWWNLACZGVXRJFU-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.66
Rot. Bonds3

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

4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22003964) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22003964
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCCOc1nc(C)nc(N2CCc3ccccc3CC2)c1C#N
InChIInChI=1S/C18H20N4O/c1-3-23-18-16(12-19)17(20-13(2)21-18)22-10-8-14-6-4-5-7-15(14)9-11-22/h4-7H,3,8-11H2,1-2H3
InChIKeyWWNLACZGVXRJFU-UHFFFAOYSA-N
XLogP2.66
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22003964) is 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is CCOc1nc(C)nc(N2CCc3ccccc3CC2)c1C#N.
What is the InChIKey of 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is WWNLACZGVXRJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-3-23-18-16(12-19)17(20-13(2)21-18)22-10-8-14-6-4-5-7-15(14)9-11-22/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22003964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).