1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C24H30N4O3 — CID 22003991

IUPAC1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCCn1c(CCOC2CCCCO2)nc(N2CCc3ccccc3CC2)c(C#N)c1=O
InChIInChI=1S/C24H30N4O3/c1-2-28-21(12-16-31-22-9-5-6-15-30-22)26-23(20(17-25)24(28)29)27-13-10-18-7-3-4-8-19(18)11-14-27/h3-4,7-8,22H,2,5-6,9-16H2,1H3
InChIKeySEPUNCBGQVPMMR-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.83
Rot. Bonds6

About 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22003991) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22003991
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCCn1c(CCOC2CCCCO2)nc(N2CCc3ccccc3CC2)c(C#N)c1=O
InChIInChI=1S/C24H30N4O3/c1-2-28-21(12-16-31-22-9-5-6-15-30-22)26-23(20(17-25)24(28)29)27-13-10-18-7-3-4-8-19(18)11-14-27/h3-4,7-8,22H,2,5-6,9-16H2,1H3
InChIKeySEPUNCBGQVPMMR-UHFFFAOYSA-N
XLogP2.83
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22003991) is 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is CCn1c(CCOC2CCCCO2)nc(N2CCc3ccccc3CC2)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is SEPUNCBGQVPMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-2-28-21(12-16-31-22-9-5-6-15-30-22)26-23(20(17-25)24(28)29)27-13-10-18-7-3-4-8-19(18)11-14-27/h3-4,7-8,22H,2,5-6,9-16H2,1H3.
What are the key properties of 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 422.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(oxan-2-yloxy)ethyl]-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22003991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).