2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one

C18H22FN3O2 — CID 136802069

IUPAC2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CN(CC(O)c2ccc(F)cc2)C2CC2)n1
InChIInChI=1S/C18H22FN3O2/c1-2-14-9-18(24)21-17(20-14)11-22(15-7-8-15)10-16(23)12-3-5-13(19)6-4-12/h3-6,9,15-16,23H,2,7-8,10-11H2,1H3,(H,20,21,24)
InChIKeyYZFVUUIKIGMHFS-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.17
Rot. Bonds7

About 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one

2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136802069) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136802069
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CN(CC(O)c2ccc(F)cc2)C2CC2)n1
InChIInChI=1S/C18H22FN3O2/c1-2-14-9-18(24)21-17(20-14)11-22(15-7-8-15)10-16(23)12-3-5-13(19)6-4-12/h3-6,9,15-16,23H,2,7-8,10-11H2,1H3,(H,20,21,24)
InChIKeyYZFVUUIKIGMHFS-UHFFFAOYSA-N
XLogP2.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methyl-4(3H)-pyrimidinone
CID 53192042
3-[2-(3-Fluorophenyl)-2-hydroxyethyl]-5,6-dimethylpyrimidin-4-one
CID 75501774
2-cyclopropyl-N-[(1S,2S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983035
N-[(1S,2S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983096
N-[(1S,2R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126217
N-[2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137245402
6-[(3-fluorophenyl)-hydroxymethyl]-1-[(1S,2S)-2-methylcyclopropyl]-2H-pyridine-2,4-dicarboxamide
CID 138706653
2-[[4-[(3Z,5E)-6-fluoro-3-(1-fluoroethyl)hepta-1,3,5-trien-2-yl]-1-(2-hydroxy-2-phenylethyl)-3,6-dihydro-2H-pyridin-5-yl]imino]acetamide
CID 154985672
7-[[[2-(4-Fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60330176
2-[[Cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 60330217
2-[[Cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60330291
2-[[[2-(4-Fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 60330396

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one (CID 136802069) is 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(CN(CC(O)c2ccc(F)cc2)C2CC2)n1.
What is the InChIKey of 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is YZFVUUIKIGMHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-14-9-18(24)21-17(20-14)11-22(15-7-8-15)10-16(23)12-3-5-13(19)6-4-12/h3-6,9,15-16,23H,2,7-8,10-11H2,1H3,(H,20,21,24).
What are the key properties of 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one?
2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 331.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136802069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).