[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate

C17H15ClF3N3O4 — CID 170418738

IUPAC[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate
SMILESO=C(Oc1ccnc(C(F)(F)F)c1)c1cc(OCC2CCOCC2)nc(Cl)n1
InChIInChI=1S/C17H15ClF3N3O4/c18-16-23-12(8-14(24-16)27-9-10-2-5-26-6-3-10)15(25)28-11-1-4-22-13(7-11)17(19,20)21/h1,4,7-8,10H,2-3,5-6,9H2
InChIKeyFRUQTZLJSGRVHY-UHFFFAOYSA-N
MW417.77 g/mol
LogP3.57
Rot. Bonds5

About [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate

[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate (PubChem CID 170418738) has the molecular formula C17H15ClF3N3O4 and a molecular weight of 417.77 g/mol. Its IUPAC name is [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate
PubChem CID170418738
Molecular FormulaC17H15ClF3N3O4
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC Name[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate
SMILESO=C(Oc1ccnc(C(F)(F)F)c1)c1cc(OCC2CCOCC2)nc(Cl)n1
InChIInChI=1S/C17H15ClF3N3O4/c18-16-23-12(8-14(24-16)27-9-10-2-5-26-6-3-10)15(25)28-11-1-4-22-13(7-11)17(19,20)21/h1,4,7-8,10H,2-3,5-6,9H2
InChIKeyFRUQTZLJSGRVHY-UHFFFAOYSA-N
XLogP3.57
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-(oxan-4-ylmethoxy)-6-(trifluoromethyl)pyrimidine
CID 114562086
oxan-4-ylmethyl 2-chloro-6-methylpyrimidine-4-carboxylate
CID 114221381
6-(oxan-4-ylmethoxy)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774501
2-chloro-6-methoxy-N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidine-4-carboxamide
CID 163252999
[2-(oxan-4-ylmethoxy)-4-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 121017408
2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine
CID 175728673
6-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
CID 55066392
oxan-4-yl-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 126874696
2-(oxan-4-ylmethoxy)pyridin-4-amine
CID 62381987
[4-(oxan-4-ylmethoxy)-2-pyridinyl]methanamine
CID 62386915
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562632

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate?
The IUPAC name of [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate (CID 170418738) is [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate is O=C(Oc1ccnc(C(F)(F)F)c1)c1cc(OCC2CCOCC2)nc(Cl)n1.
What is the InChIKey of [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate?
The InChIKey is FRUQTZLJSGRVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4/c18-16-23-12(8-14(24-16)27-9-10-2-5-26-6-3-10)15(25)28-11-1-4-22-13(7-11)17(19,20)21/h1,4,7-8,10H,2-3,5-6,9H2.
What are the key properties of [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate?
[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate has a molecular weight of 417.77 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate is sourced from PubChem (CID 170418738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).