5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine

C26H25F3N4O3 — CID 134136093

IUPAC5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2cc(COCC(F)(F)F)ccc2o1
InChIInChI=1S/C26H25F3N4O3/c1-17-14-30-25(31-20-3-5-21(6-4-20)33-8-10-34-11-9-33)32-24(17)23-13-19-12-18(2-7-22(19)36-23)15-35-16-26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3,(H,30,31,32)
InChIKeyCTCWNBMNJSPICY-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.86
Rot. Bonds7

About 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine

5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine (PubChem CID 134136093) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine
PubChem CID134136093
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2cc(COCC(F)(F)F)ccc2o1
InChIInChI=1S/C26H25F3N4O3/c1-17-14-30-25(31-20-3-5-21(6-4-20)33-8-10-34-11-9-33)32-24(17)23-13-19-12-18(2-7-22(19)36-23)15-35-16-26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3,(H,30,31,32)
InChIKeyCTCWNBMNJSPICY-UHFFFAOYSA-N
XLogP5.86
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine (CID 134136093) is 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2cc(COCC(F)(F)F)ccc2o1.
What is the InChIKey of 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine?
The InChIKey is CTCWNBMNJSPICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-17-14-30-25(31-20-3-5-21(6-4-20)33-8-10-34-11-9-33)32-24(17)23-13-19-12-18(2-7-22(19)36-23)15-35-16-26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3,(H,30,31,32).
What are the key properties of 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine?
5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine has a molecular weight of 498.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-morpholin-4-ylphenyl)-4-[5-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 134136093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).