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

C31H27F6N5O3 — CID 137365245

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F6N5O3/c1-19-3-8-26(27(13-19)43-2)45-28-25(38-17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)18-39-29(41-28)40-23-4-6-24(7-5-23)42-9-11-44-12-10-42/h3-8,13-18H,9-12H2,1-2H3,(H,39,40,41)/b38-17+
InChIKeyKNRNYBHXYQQTST-OAQMXIGCSA-N
MW631.58 g/mol
LogP7.95
Rot. Bonds8

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

5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365245) has the molecular formula C31H27F6N5O3 and a molecular weight of 631.58 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365245
Molecular FormulaC31H27F6N5O3
Molecular Weight631.58 g/mol
Exact Mass631.20
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27F6N5O3/c1-19-3-8-26(27(13-19)43-2)45-28-25(38-17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)18-39-29(41-28)40-23-4-6-24(7-5-23)42-9-11-44-12-10-42/h3-8,13-18H,9-12H2,1-2H3,(H,39,40,41)/b38-17+
InChIKeyKNRNYBHXYQQTST-OAQMXIGCSA-N
XLogP7.95
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365245) is 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is KNRNYBHXYQQTST-OAQMXIGCSA-N. The full InChI is InChI=1S/C31H27F6N5O3/c1-19-3-8-26(27(13-19)43-2)45-28-25(38-17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)18-39-29(41-28)40-23-4-6-24(7-5-23)42-9-11-44-12-10-42/h3-8,13-18H,9-12H2,1-2H3,(H,39,40,41)/b38-17+.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 631.58 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).