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

C26H22F6N4O5 — CID 122527046

IUPAC3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O
InChIInChI=1S/C26H22F6N4O5/c1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)25(27,28)29)17(13-34-22(20)35(2)24(36)39)40-15-6-5-7-16(11-15)41-26(30,31)32/h5-9,11-13,21,37H,3-4,10H2,1-2H3
InChIKeyLORNVMGADQRQGM-UHFFFAOYSA-N
MW584.47 g/mol
LogP5.08
Rot. Bonds8

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

3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527046) has the molecular formula C26H22F6N4O5 and a molecular weight of 584.47 g/mol. Its IUPAC name is 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID122527046
Molecular FormulaC26H22F6N4O5
Molecular Weight584.47 g/mol
Exact Mass584.15
IUPAC Name3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O
InChIInChI=1S/C26H22F6N4O5/c1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)25(27,28)29)17(13-34-22(20)35(2)24(36)39)40-15-6-5-7-16(11-15)41-26(30,31)32/h5-9,11-13,21,37H,3-4,10H2,1-2H3
InChIKeyLORNVMGADQRQGM-UHFFFAOYSA-N
XLogP5.08
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 122527046) is 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O.
What is the InChIKey of 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LORNVMGADQRQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O5/c1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)25(27,28)29)17(13-34-22(20)35(2)24(36)39)40-15-6-5-7-16(11-15)41-26(30,31)32/h5-9,11-13,21,37H,3-4,10H2,1-2H3.
What are the key properties of 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 584.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).