5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

C22H22ClF3N4O — CID 123654264

IUPAC5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCOc1ncc(Cc2cnc(NCC(F)(F)F)nc2C(C)C)cc1-c1cccc(Cl)c1
InChIInChI=1S/C22H22ClF3N4O/c1-13(2)19-16(11-28-21(30-19)29-12-22(24,25)26)7-14-8-18(20(31-3)27-10-14)15-5-4-6-17(23)9-15/h4-6,8-11,13H,7,12H2,1-3H3,(H,28,29,30)
InChIKeyMLLFNYLMOPZDLG-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.89
Rot. Bonds7

About 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (PubChem CID 123654264) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
PubChem CID123654264
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCOc1ncc(Cc2cnc(NCC(F)(F)F)nc2C(C)C)cc1-c1cccc(Cl)c1
InChIInChI=1S/C22H22ClF3N4O/c1-13(2)19-16(11-28-21(30-19)29-12-22(24,25)26)7-14-8-18(20(31-3)27-10-14)15-5-4-6-17(23)9-15/h4-6,8-11,13H,7,12H2,1-3H3,(H,28,29,30)
InChIKeyMLLFNYLMOPZDLG-UHFFFAOYSA-N
XLogP5.89
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The IUPAC name of 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (CID 123654264) is 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is COc1ncc(Cc2cnc(NCC(F)(F)F)nc2C(C)C)cc1-c1cccc(Cl)c1.
What is the InChIKey of 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The InChIKey is MLLFNYLMOPZDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-13(2)19-16(11-28-21(30-19)29-12-22(24,25)26)7-14-8-18(20(31-3)27-10-14)15-5-4-6-17(23)9-15/h4-6,8-11,13H,7,12H2,1-3H3,(H,28,29,30).
What are the key properties of 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine has a molecular weight of 450.89 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-4-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 123654264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).