5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

C21H18ClF3N4O2 — CID 123816789

IUPAC5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc(C2CC2COc2nc(C)ncc2-c2cc(C(F)(F)F)cnc2Cl)nc1
InChIInChI=1S/C21H18ClF3N4O2/c1-11-26-9-17(16-6-13(21(23,24)25)7-28-19(16)22)20(29-11)31-10-12-5-15(12)18-4-3-14(30-2)8-27-18/h3-4,6-9,12,15H,5,10H2,1-2H3
InChIKeyDZZBXNVPCLLWJN-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.11
Rot. Bonds6

About 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 123816789) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID123816789
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc(C2CC2COc2nc(C)ncc2-c2cc(C(F)(F)F)cnc2Cl)nc1
InChIInChI=1S/C21H18ClF3N4O2/c1-11-26-9-17(16-6-13(21(23,24)25)7-28-19(16)22)20(29-11)31-10-12-5-15(12)18-4-3-14(30-2)8-27-18/h3-4,6-9,12,15H,5,10H2,1-2H3
InChIKeyDZZBXNVPCLLWJN-UHFFFAOYSA-N
XLogP5.11
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

(5-Ethoxy-4''-methyl-[3,3'']bipyridinyl-6-yl)-(6-methyl-pyridin-2-yl)-amine
CID 11347767
(3-Ethoxy-5-pyrimidin-5-yl-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 44404946
4-{[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy}-2-methyl-5-(1-methyl-1H-pyrazol-4-yl)pyrimidine
CID 71061106
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-(6-methyl-3-pyridinyl)pyrimidine
CID 71085908
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol
CID 71086089
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-[(E)-2-pyridin-3-ylethenyl]pyrimidine
CID 71488707
methyl 2-(4-(4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidin-5-yl)-2-oxopyridin-1(2H)-yl)acetate
CID 76073011
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-prop-2-enylpyridin-2-one
CID 76073012
4-[4-[[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 76073013
1-(2-methoxyethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
CID 76073045
3-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-oxo-1-pyridinyl]propanenitrile
CID 76073082
2-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-oxo-1-pyridinyl]acetonitrile
CID 76073083

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 123816789) is 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is COc1ccc(C2CC2COc2nc(C)ncc2-c2cc(C(F)(F)F)cnc2Cl)nc1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is DZZBXNVPCLLWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-11-26-9-17(16-6-13(21(23,24)25)7-28-19(16)22)20(29-11)31-10-12-5-15(12)18-4-3-14(30-2)8-27-18/h3-4,6-9,12,15H,5,10H2,1-2H3.
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 450.85 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-4-[[2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 123816789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).