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

C29H30F3N5O6 — CID 118875518

IUPAC5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cncc(Oc2cnc3c(c2C(O)c2ccc(C(F)(F)F)nc2)c(=O)n(CCCOC2CCCCO2)c(=O)n3C)c1
InChIInChI=1S/C29H30F3N5O6/c1-17-12-19(15-33-13-17)43-20-16-35-26-24(23(20)25(38)18-7-8-21(34-14-18)29(30,31)32)27(39)37(28(40)36(26)2)9-5-11-42-22-6-3-4-10-41-22/h7-8,12-16,22,25,38H,3-6,9-11H2,1-2H3
InChIKeyGPKZRMWREBGTQV-UHFFFAOYSA-N
MW601.58 g/mol
LogP4.02
Rot. Bonds9

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

5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875518) has the molecular formula C29H30F3N5O6 and a molecular weight of 601.58 g/mol. Its IUPAC name is 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875518
Molecular FormulaC29H30F3N5O6
Molecular Weight601.58 g/mol
Exact Mass601.21
IUPAC Name5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cncc(Oc2cnc3c(c2C(O)c2ccc(C(F)(F)F)nc2)c(=O)n(CCCOC2CCCCO2)c(=O)n3C)c1
InChIInChI=1S/C29H30F3N5O6/c1-17-12-19(15-33-13-17)43-20-16-35-26-24(23(20)25(38)18-7-8-21(34-14-18)29(30,31)32)27(39)37(28(40)36(26)2)9-5-11-42-22-6-3-4-10-41-22/h7-8,12-16,22,25,38H,3-6,9-11H2,1-2H3
InChIKeyGPKZRMWREBGTQV-UHFFFAOYSA-N
XLogP4.02
TPSA130.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875518) is 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cc1cncc(Oc2cnc3c(c2C(O)c2ccc(C(F)(F)F)nc2)c(=O)n(CCCOC2CCCCO2)c(=O)n3C)c1.
What is the InChIKey of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GPKZRMWREBGTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O6/c1-17-12-19(15-33-13-17)43-20-16-35-26-24(23(20)25(38)18-7-8-21(34-14-18)29(30,31)32)27(39)37(28(40)36(26)2)9-5-11-42-22-6-3-4-10-41-22/h7-8,12-16,22,25,38H,3-6,9-11H2,1-2H3.
What are the key properties of 5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 601.58 g/mol, XLogP of 4.02, 9 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-6-[(5-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).