5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione

C23H26F3N3O6 — CID 118875501

IUPAC5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CC(O)c1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C23H26F3N3O6/c1-13(2)10-16(31)18-17(34-14-6-4-7-15(11-14)35-23(24,25)26)12-27-20-19(18)21(32)29(8-5-9-30)22(33)28(20)3/h4,6-7,11-13,16,30-31H,5,8-10H2,1-3H3
InChIKeyAJESVGRAHQIBTH-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.25
Rot. Bonds9

About 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione

5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875501) has the molecular formula C23H26F3N3O6 and a molecular weight of 497.47 g/mol. Its IUPAC name is 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875501
Molecular FormulaC23H26F3N3O6
Molecular Weight497.47 g/mol
Exact Mass497.18
IUPAC Name5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CC(O)c1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C23H26F3N3O6/c1-13(2)10-16(31)18-17(34-14-6-4-7-15(11-14)35-23(24,25)26)12-27-20-19(18)21(32)29(8-5-9-30)22(33)28(20)3/h4,6-7,11-13,16,30-31H,5,8-10H2,1-3H3
InChIKeyAJESVGRAHQIBTH-UHFFFAOYSA-N
XLogP3.25
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875501) is 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)CC(O)c1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AJESVGRAHQIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O6/c1-13(2)10-16(31)18-17(34-14-6-4-7-15(11-14)35-23(24,25)26)12-27-20-19(18)21(32)29(8-5-9-30)22(33)28(20)3/h4,6-7,11-13,16,30-31H,5,8-10H2,1-3H3.
What are the key properties of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 497.47 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).