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

C23H26F3N3O5 — CID 118875503

IUPAC3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C23H26F3N3O5/c1-14(2)8-9-17-18(33-15-6-4-7-16(12-15)34-23(24,25)26)13-27-20-19(17)21(31)29(10-5-11-30)22(32)28(20)3/h4,6-7,12-14,30H,5,8-11H2,1-3H3
InChIKeyRJWUZTHDOQKEMB-UHFFFAOYSA-N
MW481.47 g/mol
LogP3.76
Rot. Bonds9

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

3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875503) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875503
Molecular FormulaC23H26F3N3O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Name3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C23H26F3N3O5/c1-14(2)8-9-17-18(33-15-6-4-7-16(12-15)34-23(24,25)26)13-27-20-19(17)21(31)29(10-5-11-30)22(32)28(20)3/h4,6-7,12-14,30H,5,8-11H2,1-3H3
InChIKeyRJWUZTHDOQKEMB-UHFFFAOYSA-N
XLogP3.76
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875503) is 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RJWUZTHDOQKEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-14(2)8-9-17-18(33-15-6-4-7-16(12-15)34-23(24,25)26)13-27-20-19(17)21(31)29(10-5-11-30)22(32)28(20)3/h4,6-7,12-14,30H,5,8-11H2,1-3H3.
What are the key properties of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 481.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).