5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C18H19F2N3O2 — CID 136515602

IUPAC5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCc3c(F)cc(F)cc3C2)c(=O)[nH]1
InChIInChI=1S/C18H19F2N3O2/c1-10-14(18(25)22-11(2)21-10)3-4-17(24)23-6-5-15-12(9-23)7-13(19)8-16(15)20/h7-8H,3-6,9H2,1-2H3,(H,21,22,25)
InChIKeyPFOBIDJDBDYFNW-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.18
Rot. Bonds3

About 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136515602) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136515602
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCc3c(F)cc(F)cc3C2)c(=O)[nH]1
InChIInChI=1S/C18H19F2N3O2/c1-10-14(18(25)22-11(2)21-10)3-4-17(24)23-6-5-15-12(9-23)7-13(19)8-16(15)20/h7-8H,3-6,9H2,1-2H3,(H,21,22,25)
InChIKeyPFOBIDJDBDYFNW-UHFFFAOYSA-N
XLogP2.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 126790269
5-[3-[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136735074
7-(5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 154840042
5-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136968769
2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one
CID 136514367
2,4-dimethyl-5-[3-oxo-3-[(2R)-2-phenylmorpholin-4-yl]propyl]-1H-pyrimidin-6-one
CID 136882935
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
2,4-dimethyl-5-[3-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 136811461
5-[3-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 137210435
6-(3,5-difluorobenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058255
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-fluorophenyl)propanamide
CID 135893498

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136515602) is 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCc3c(F)cc(F)cc3C2)c(=O)[nH]1.
What is the InChIKey of 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is PFOBIDJDBDYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-10-14(18(25)22-11(2)21-10)3-4-17(24)23-6-5-15-12(9-23)7-13(19)8-16(15)20/h7-8H,3-6,9H2,1-2H3,(H,21,22,25).
What are the key properties of 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 347.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136515602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).