5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione

C30H30F6N4O7 — CID 163573583

IUPAC5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(OC3=CCCC(OC(F)(F)F)=C3)cnc21
InChIInChI=1S/C30H30F6N4O7/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)29(31,32)33)20(16-38-26)46-18-6-4-7-19(14-18)47-30(34,35)36/h6,9-10,14-16,22,25,41H,2-5,7-8,11-13H2,1H3
InChIKeyGBMKCCMOLJYHHW-UHFFFAOYSA-N
MW672.58 g/mol
LogP5.00
Rot. Bonds10

About 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione

5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 163573583) has the molecular formula C30H30F6N4O7 and a molecular weight of 672.58 g/mol. Its IUPAC name is 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID163573583
Molecular FormulaC30H30F6N4O7
Molecular Weight672.58 g/mol
Exact Mass672.20
IUPAC Name5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(OC3=CCCC(OC(F)(F)F)=C3)cnc21
InChIInChI=1S/C30H30F6N4O7/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)29(31,32)33)20(16-38-26)46-18-6-4-7-19(14-18)47-30(34,35)36/h6,9-10,14-16,22,25,41H,2-5,7-8,11-13H2,1H3
InChIKeyGBMKCCMOLJYHHW-UHFFFAOYSA-N
XLogP5.00
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione (CID 163573583) is 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(OC3=CCCC(OC(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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GBMKCCMOLJYHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N4O7/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)29(31,32)33)20(16-38-26)46-18-6-4-7-19(14-18)47-30(34,35)36/h6,9-10,14-16,22,25,41H,2-5,7-8,11-13H2,1H3.
What are the key properties of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione?
5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 672.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]oxypyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163573583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).