5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine

C30H28F3N5O4 — CID 137365217

IUPAC5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIInChI=1S/C30H28F3N5O4/c1-39-25-15-20(16-26(17-25)40-2)18-34-27-19-35-29(36-22-5-7-23(8-6-22)38-11-13-41-14-12-38)37-28(27)42-24-9-3-21(4-10-24)30(31,32)33/h3-10,15-19H,11-14H2,1-2H3,(H,35,36,37)/b34-18+
InChIKeySSLSCCJYLMTILB-FABQOPTDSA-N
MW579.58 g/mol
LogP6.64
Rot. Bonds9

About 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine

5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine (PubChem CID 137365217) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
PubChem CID137365217
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIInChI=1S/C30H28F3N5O4/c1-39-25-15-20(16-26(17-25)40-2)18-34-27-19-35-29(36-22-5-7-23(8-6-22)38-11-13-41-14-12-38)37-28(27)42-24-9-3-21(4-10-24)30(31,32)33/h3-10,15-19H,11-14H2,1-2H3,(H,35,36,37)/b34-18+
InChIKeySSLSCCJYLMTILB-FABQOPTDSA-N
XLogP6.64
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 ≤ 56.64
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 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine (CID 137365217) is 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine is COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C(F)(F)F)cc2)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is SSLSCCJYLMTILB-FABQOPTDSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-39-25-15-20(16-26(17-25)40-2)18-34-27-19-35-29(36-22-5-7-23(8-6-22)38-11-13-41-14-12-38)37-28(27)42-24-9-3-21(4-10-24)30(31,32)33/h3-10,15-19H,11-14H2,1-2H3,(H,35,36,37)/b34-18+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 579.58 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 137365217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).