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

C30H28F6N4O6 — CID 118875884

IUPAC5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C30H28F6N4O6/c1-39-26-24(27(42)40(28(39)43)11-5-13-45-22-8-2-3-12-44-22)23(25(41)17-9-10-21(37-15-17)30(34,35)36)20(16-38-26)46-19-7-4-6-18(14-19)29(31,32)33/h4,6-7,9-10,14-16,22,25,41H,2-3,5,8,11-13H2,1H3
InChIKeySIHYCPRVZFLPHY-UHFFFAOYSA-N
MW654.56 g/mol
LogP5.34
Rot. Bonds9

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

5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875884) has the molecular formula C30H28F6N4O6 and a molecular weight of 654.56 g/mol. Its IUPAC name is 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875884
Molecular FormulaC30H28F6N4O6
Molecular Weight654.56 g/mol
Exact Mass654.19
IUPAC Name5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C30H28F6N4O6/c1-39-26-24(27(42)40(28(39)43)11-5-13-45-22-8-2-3-12-44-22)23(25(41)17-9-10-21(37-15-17)30(34,35)36)20(16-38-26)46-19-7-4-6-18(14-19)29(31,32)33/h4,6-7,9-10,14-16,22,25,41H,2-3,5,8,11-13H2,1H3
InChIKeySIHYCPRVZFLPHY-UHFFFAOYSA-N
XLogP5.34
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875884) is 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.
What is the InChIKey of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SIHYCPRVZFLPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O6/c1-39-26-24(27(42)40(28(39)43)11-5-13-45-22-8-2-3-12-44-22)23(25(41)17-9-10-21(37-15-17)30(34,35)36)20(16-38-26)46-19-7-4-6-18(14-19)29(31,32)33/h4,6-7,9-10,14-16,22,25,41H,2-3,5,8,11-13H2,1H3.
What are the key properties of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 654.56 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).