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

C29H28FN5O4 — CID 137365233

IUPAC5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C29H28FN5O4/c1-36-25-15-20(16-26(17-25)37-2)18-31-27-19-32-29(34-28(27)39-24-9-3-21(30)4-10-24)33-22-5-7-23(8-6-22)35-11-13-38-14-12-35/h3-10,15-19H,11-14H2,1-2H3,(H,32,33,34)/b31-18+
InChIKeyYGEVEJYPULLUPT-FDAWAROLSA-N
MW529.57 g/mol
LogP5.76
Rot. Bonds9

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

5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365233) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365233
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C29H28FN5O4/c1-36-25-15-20(16-26(17-25)37-2)18-31-27-19-32-29(34-28(27)39-24-9-3-21(30)4-10-24)33-22-5-7-23(8-6-22)35-11-13-38-14-12-35/h3-10,15-19H,11-14H2,1-2H3,(H,32,33,34)/b31-18+
InChIKeyYGEVEJYPULLUPT-FDAWAROLSA-N
XLogP5.76
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.76
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]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365233) is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is YGEVEJYPULLUPT-FDAWAROLSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-36-25-15-20(16-26(17-25)37-2)18-31-27-19-32-29(34-28(27)39-24-9-3-21(30)4-10-24)33-22-5-7-23(8-6-22)35-11-13-38-14-12-35/h3-10,15-19H,11-14H2,1-2H3,(H,32,33,34)/b31-18+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 529.57 g/mol, XLogP of 5.76, 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]-4-(4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).