4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine

C19H21F3N6O2S — CID 71271475

IUPAC4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine
SMILESCOc1ccc(C2CC2COc2ccnc(C(F)(F)F)n2)nc1.Cc1nnc(CN)s1
InChIInChI=1S/C15H14F3N3O2.C4H7N3S/c1-22-10-2-3-12(20-7-10)11-6-9(11)8-23-13-4-5-19-14(21-13)15(16,17)18;1-3-6-7-4(2-5)8-3/h2-5,7,9,11H,6,8H2,1H3;2,5H2,1H3
InChIKeySGDRTSBKJYIDQE-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.39
Rot. Bonds6

About 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine

4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine (PubChem CID 71271475) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine.

Molecular Properties

Compound Name4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine
PubChem CID71271475
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine
SMILESCOc1ccc(C2CC2COc2ccnc(C(F)(F)F)n2)nc1.Cc1nnc(CN)s1
InChIInChI=1S/C15H14F3N3O2.C4H7N3S/c1-22-10-2-3-12(20-7-10)11-6-9(11)8-23-13-4-5-19-14(21-13)15(16,17)18;1-3-6-7-4(2-5)8-3/h2-5,7,9,11H,6,8H2,1H3;2,5H2,1H3
InChIKeySGDRTSBKJYIDQE-UHFFFAOYSA-N
XLogP3.39
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine?
The IUPAC name of 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine (CID 71271475) is 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine.
What is the SMILES notation for 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine?
The canonical SMILES for 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine is COc1ccc(C2CC2COc2ccnc(C(F)(F)F)n2)nc1.Cc1nnc(CN)s1.
What is the InChIKey of 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine?
The InChIKey is SGDRTSBKJYIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2.C4H7N3S/c1-22-10-2-3-12(20-7-10)11-6-9(11)8-23-13-4-5-19-14(21-13)15(16,17)18;1-3-6-7-4(2-5)8-3/h2-5,7,9,11H,6,8H2,1H3;2,5H2,1H3.
What are the key properties of 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine?
4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine has a molecular weight of 454.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-(trifluoromethyl)pyrimidine;(5-methyl-1,3,4-thiadiazol-2-yl)methanamine is sourced from PubChem (CID 71271475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).