4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one

C18H23N3O3S — CID 154756119

IUPAC4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C(C)N2CCc3ccc(S(C)(=O)=O)cc3CC2)n1
InChIInChI=1S/C18H23N3O3S/c1-12-10-17(22)20-18(19-12)13(2)21-8-6-14-4-5-16(25(3,23)24)11-15(14)7-9-21/h4-5,10-11,13H,6-9H2,1-3H3,(H,19,20,22)
InChIKeyHCKSKATYVNPMDW-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.64
Rot. Bonds3

About 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one

4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one (PubChem CID 154756119) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one
PubChem CID154756119
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C(C)N2CCc3ccc(S(C)(=O)=O)cc3CC2)n1
InChIInChI=1S/C18H23N3O3S/c1-12-10-17(22)20-18(19-12)13(2)21-8-6-14-4-5-16(25(3,23)24)11-15(14)7-9-21/h4-5,10-11,13H,6-9H2,1-3H3,(H,19,20,22)
InChIKeyHCKSKATYVNPMDW-UHFFFAOYSA-N
XLogP1.64
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one (CID 154756119) is 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C(C)N2CCc3ccc(S(C)(=O)=O)cc3CC2)n1.
What is the InChIKey of 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is HCKSKATYVNPMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-10-17(22)20-18(19-12)13(2)21-8-6-14-4-5-16(25(3,23)24)11-15(14)7-9-21/h4-5,10-11,13H,6-9H2,1-3H3,(H,19,20,22).
What are the key properties of 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one?
4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 361.47 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154756119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).