3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C16H20FN3O3 — CID 91833428

IUPAC3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN(CCO)Cc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C16H20FN3O3/c1-12-10-15(22)20(16(23)18-12)7-6-19(8-9-21)11-13-4-2-3-5-14(13)17/h2-5,10,21H,6-9,11H2,1H3,(H,18,23)
InChIKeyVSBOFZHRKBJMGK-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.48
Rot. Bonds7

About 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 91833428) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID91833428
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN(CCO)Cc2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C16H20FN3O3/c1-12-10-15(22)20(16(23)18-12)7-6-19(8-9-21)11-13-4-2-3-5-14(13)17/h2-5,10,21H,6-9,11H2,1H3,(H,18,23)
InChIKeyVSBOFZHRKBJMGK-UHFFFAOYSA-N
XLogP0.48
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-hydroxyethyl)cyclopentanecarboxamide
CID 4791103
Ammonium 1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 24761182
6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 2429003
6-[[benzyl(cyclopropyl)amino]methyl]-1H-pyrimidine-2,4-dione
CID 75460034
5-Azanyl-6-Oxidanyl-1-(Phenylmethyl)pyrimidine-2,4-Dione
CID 909874
3-[(4-fluorophenyl)methyl]-6-morpholin-4-yl-1H-pyrimidine-2,4-dione
CID 4621937
3-(4-fluorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 7080707
6-(4-ethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 7080709
1-benzyl-3-(tert-butyl)-6-methylpyrimidine-2,4(1H,3H)-dione
CID 678777
5-(Benzyl(methyl)amino)-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71654887

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 91833428) is 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN(CCO)Cc2ccccc2F)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is VSBOFZHRKBJMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-12-10-15(22)20(16(23)18-12)7-6-19(8-9-21)11-13-4-2-3-5-14(13)17/h2-5,10,21H,6-9,11H2,1H3,(H,18,23).
What are the key properties of 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 321.35 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91833428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).