5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C29H28ClF3N4O6 — CID 118875555

IUPAC5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C29H28ClF3N4O6/c1-36-26-24(27(39)37(28(36)40)11-5-13-42-22-8-2-3-12-41-22)23(25(38)21-10-9-18(30)15-34-21)20(16-35-26)17-6-4-7-19(14-17)43-29(31,32)33/h4,6-7,9-10,14-16,22,25,38H,2-3,5,8,11-13H2,1H3
InChIKeyDZPLFVSZIFYHKU-UHFFFAOYSA-N
MW621.01 g/mol
LogP4.72
Rot. Bonds9

About 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875555) has the molecular formula C29H28ClF3N4O6 and a molecular weight of 621.01 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875555
Molecular FormulaC29H28ClF3N4O6
Molecular Weight621.01 g/mol
Exact Mass620.16
IUPAC Name5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C29H28ClF3N4O6/c1-36-26-24(27(39)37(28(36)40)11-5-13-42-22-8-2-3-12-41-22)23(25(38)21-10-9-18(30)15-34-21)20(16-35-26)17-6-4-7-19(14-17)43-29(31,32)33/h4,6-7,9-10,14-16,22,25,38H,2-3,5,8,11-13H2,1H3
InChIKeyDZPLFVSZIFYHKU-UHFFFAOYSA-N
XLogP4.72
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.01
LogP ≤ 54.72
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-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875555) is 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DZPLFVSZIFYHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O6/c1-36-26-24(27(39)37(28(36)40)11-5-13-42-22-8-2-3-12-41-22)23(25(38)21-10-9-18(30)15-34-21)20(16-35-26)17-6-4-7-19(14-17)43-29(31,32)33/h4,6-7,9-10,14-16,22,25,38H,2-3,5,8,11-13H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 621.01 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).