1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C19H22N4O3 — CID 15888144

IUPAC1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCc3ccccc3CC2)nc(CCO)n(CCO)c1=O
InChIInChI=1S/C19H22N4O3/c20-13-16-18(21-17(7-11-24)23(10-12-25)19(16)26)22-8-5-14-3-1-2-4-15(14)6-9-22/h1-4,24-25H,5-12H2
InChIKeyBKXUMCAMNJQQDG-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.25
Rot. Bonds5

About 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 15888144) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID15888144
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCc3ccccc3CC2)nc(CCO)n(CCO)c1=O
InChIInChI=1S/C19H22N4O3/c20-13-16-18(21-17(7-11-24)23(10-12-25)19(16)26)22-8-5-14-3-1-2-4-15(14)6-9-22/h1-4,24-25H,5-12H2
InChIKeyBKXUMCAMNJQQDG-UHFFFAOYSA-N
XLogP0.25
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile
CID 135819110
6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
CID 22004024
2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003977
4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003964
6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003974
2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 91511806
4-(3,3-difluoroprop-2-enoxy)-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003927
2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22004005
3-(2-hydroxyethyl)-2-[2-[3-(2-hydroxyethyl)-4-oxoquinazolin-2-yl]ethyl]quinazolin-4-one
CID 139233007
3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile
CID 18506776
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 15888144) is 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is N#Cc1c(N2CCc3ccccc3CC2)nc(CCO)n(CCO)c1=O.
What is the InChIKey of 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is BKXUMCAMNJQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c20-13-16-18(21-17(7-11-24)23(10-12-25)19(16)26)22-8-5-14-3-1-2-4-15(14)6-9-22/h1-4,24-25H,5-12H2.
What are the key properties of 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 15888144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).