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

C26H22F6N4O4 — CID 122527035

IUPAC3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O
InChIInChI=1S/C26H22F6N4O4/c1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)26(30,31)32)17(13-34-22(20)35(2)24(36)39)40-16-7-5-6-15(11-16)25(27,28)29/h5-9,11-13,21,37H,3-4,10H2,1-2H3
InChIKeyVJFZHGHGDZBRLF-UHFFFAOYSA-N
MW568.47 g/mol
LogP5.20
Rot. Bonds7

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

3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527035) has the molecular formula C26H22F6N4O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)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-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID122527035
Molecular FormulaC26H22F6N4O4
Molecular Weight568.47 g/mol
Exact Mass568.15
IUPAC Name3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O
InChIInChI=1S/C26H22F6N4O4/c1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)26(30,31)32)17(13-34-22(20)35(2)24(36)39)40-16-7-5-6-15(11-16)25(27,28)29/h5-9,11-13,21,37H,3-4,10H2,1-2H3
InChIKeyVJFZHGHGDZBRLF-UHFFFAOYSA-N
XLogP5.20
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)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-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 122527035) is 3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(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-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VJFZHGHGDZBRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O4/c1-3-4-10-36-23(38)20-19(21(37)14-8-9-18(33-12-14)26(30,31)32)17(13-34-22(20)35(2)24(36)39)40-16-7-5-6-15(11-16)25(27,28)29/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-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 568.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).