6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C22H20F3N5O3 — CID 3312657

IUPAC6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(O)c1C=NN1CCCCC1c1cccnc1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)15-6-3-7-16(11-15)30-20(32)17(19(31)28-21(30)33)13-27-29-10-2-1-8-18(29)14-5-4-9-26-12-14/h3-7,9,11-13,18,32H,1-2,8,10H2,(H,28,31,33)
InChIKeyDXBDNJNTLHGDCC-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.21
Rot. Bonds4

About 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 3312657) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID3312657
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(O)c1C=NN1CCCCC1c1cccnc1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)15-6-3-7-16(11-15)30-20(32)17(19(31)28-21(30)33)13-27-29-10-2-1-8-18(29)14-5-4-9-26-12-14/h3-7,9,11-13,18,32H,1-2,8,10H2,(H,28,31,33)
InChIKeyDXBDNJNTLHGDCC-UHFFFAOYSA-N
XLogP3.21
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1386333
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3415244
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974367
1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
CID 135517080
6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135544677
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135915594
1-butyl-6-hydroxy-5-[(E)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135830646
1-butyl-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 136828579
1-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine-2,4-dione
CID 13282380
4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol
CID 165344050
6-hydroxy-5-[[6-hydroxy-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-pyridin-4-ylmethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 3264783
3-(4-methoxyphenyl)-2,6-dioxo-5-[(E)-(2-pyridin-1-ium-3-ylpiperidin-1-yl)iminomethyl]pyrimidin-4-olate
CID 135947989

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 3312657) is 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(O)c1C=NN1CCCCC1c1cccnc1.
What is the InChIKey of 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is DXBDNJNTLHGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)15-6-3-7-16(11-15)30-20(32)17(19(31)28-21(30)33)13-27-29-10-2-1-8-18(29)14-5-4-9-26-12-14/h3-7,9,11-13,18,32H,1-2,8,10H2,(H,28,31,33).
What are the key properties of 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 459.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3312657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).