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

C25H20F6N4O4 — CID 118875482

IUPAC3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C25H20F6N4O4/c1-34-21-20(22(37)35(23(34)38)8-3-9-36)17(10-14-6-7-19(32-12-14)25(29,30)31)18(13-33-21)39-16-5-2-4-15(11-16)24(26,27)28/h2,4-7,11-13,36H,3,8-10H2,1H3
InChIKeyINDVLZUQVKCFAQ-UHFFFAOYSA-N
MW554.45 g/mol
LogP4.29
Rot. Bonds7

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

3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875482) has the molecular formula C25H20F6N4O4 and a molecular weight of 554.45 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875482
Molecular FormulaC25H20F6N4O4
Molecular Weight554.45 g/mol
Exact Mass554.14
IUPAC Name3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C25H20F6N4O4/c1-34-21-20(22(37)35(23(34)38)8-3-9-36)17(10-14-6-7-19(32-12-14)25(29,30)31)18(13-33-21)39-16-5-2-4-15(11-16)24(26,27)28/h2,4-7,11-13,36H,3,8-10H2,1H3
InChIKeyINDVLZUQVKCFAQ-UHFFFAOYSA-N
XLogP4.29
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 54.29
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-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875482) is 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.
What is the InChIKey of 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is INDVLZUQVKCFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O4/c1-34-21-20(22(37)35(23(34)38)8-3-9-36)17(10-14-6-7-19(32-12-14)25(29,30)31)18(13-33-21)39-16-5-2-4-15(11-16)24(26,27)28/h2,4-7,11-13,36H,3,8-10H2,1H3.
What are the key properties of 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 554.45 g/mol, XLogP of 4.29, 7 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-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).