4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one

C19H23N3O2 — CID 75437393

IUPAC4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C19H23N3O2/c1-13-17(14(2)21-19(24)20-13)9-10-18(23)22-11-5-8-15-6-3-4-7-16(15)12-22/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,21,24)
InChIKeyLJWBPDSOXCOELT-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.29
Rot. Bonds3

About 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one

4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one (PubChem CID 75437393) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
PubChem CID75437393
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C19H23N3O2/c1-13-17(14(2)21-19(24)20-13)9-10-18(23)22-11-5-8-15-6-3-4-7-16(15)12-22/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,21,24)
InChIKeyLJWBPDSOXCOELT-UHFFFAOYSA-N
XLogP2.29
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one with MolForge

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Related Compounds

5-[3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 170509496
3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one
CID 162626688
5-[3-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 95721623
4,6-dimethyl-5-[3-oxo-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 95188207
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
5-[3-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 99994760
4,6-dimethyl-5-[3-oxo-3-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 99947148
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679202
4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 95872939
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
CID 136524303
5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 118793447
4,6-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-2-one
CID 60692290

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one (CID 75437393) is 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one?
The InChIKey is LJWBPDSOXCOELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-17(14(2)21-19(24)20-13)9-10-18(23)22-11-5-8-15-6-3-4-7-16(15)12-22/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,21,24).
What are the key properties of 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one?
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one has a molecular weight of 325.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 75437393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).