4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine

C30H28F3N5O4 — CID 137365229

IUPAC4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F3N5O4/c1-20-6-11-26(27(16-20)39-2)41-28-25(34-18-21-4-3-5-24(17-21)42-30(31,32)33)19-35-29(37-28)36-22-7-9-23(10-8-22)38-12-14-40-15-13-38/h3-11,16-19H,12-15H2,1-2H3,(H,35,36,37)/b34-18+
InChIKeyJSUUKQFHZJYBDC-FABQOPTDSA-N
MW579.58 g/mol
LogP6.82
Rot. Bonds9

About 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine

4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine (PubChem CID 137365229) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine
PubChem CID137365229
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F3N5O4/c1-20-6-11-26(27(16-20)39-2)41-28-25(34-18-21-4-3-5-24(17-21)42-30(31,32)33)19-35-29(37-28)36-22-7-9-23(10-8-22)38-12-14-40-15-13-38/h3-11,16-19H,12-15H2,1-2H3,(H,35,36,37)/b34-18+
InChIKeyJSUUKQFHZJYBDC-FABQOPTDSA-N
XLogP6.82
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine (CID 137365229) is 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine is COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is JSUUKQFHZJYBDC-FABQOPTDSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-20-6-11-26(27(16-20)39-2)41-28-25(34-18-21-4-3-5-24(17-21)42-30(31,32)33)19-35-29(37-28)36-22-7-9-23(10-8-22)38-12-14-40-15-13-38/h3-11,16-19H,12-15H2,1-2H3,(H,35,36,37)/b34-18+.
What are the key properties of 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine?
4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 579.58 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 137365229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).