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

C30H31N5O5 — CID 137365215

IUPAC5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2/N=C/c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C30H31N5O5/c1-36-24-8-10-25(11-9-24)40-29-28(31-19-21-16-26(37-2)18-27(17-21)38-3)20-32-30(34-29)33-22-4-6-23(7-5-22)35-12-14-39-15-13-35/h4-11,16-20H,12-15H2,1-3H3,(H,32,33,34)/b31-19+
InChIKeyPNJWRAGQLDQPNE-ZCTHSVRISA-N
MW541.61 g/mol
LogP5.63
Rot. Bonds10

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

5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365215) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365215
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2/N=C/c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C30H31N5O5/c1-36-24-8-10-25(11-9-24)40-29-28(31-19-21-16-26(37-2)18-27(17-21)38-3)20-32-30(34-29)33-22-4-6-23(7-5-22)35-12-14-39-15-13-35/h4-11,16-20H,12-15H2,1-3H3,(H,32,33,34)/b31-19+
InChIKeyPNJWRAGQLDQPNE-ZCTHSVRISA-N
XLogP5.63
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365215) is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2/N=C/c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is PNJWRAGQLDQPNE-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H31N5O5/c1-36-24-8-10-25(11-9-24)40-29-28(31-19-21-16-26(37-2)18-27(17-21)38-3)20-32-30(34-29)33-22-4-6-23(7-5-22)35-12-14-39-15-13-35/h4-11,16-20H,12-15H2,1-3H3,(H,32,33,34)/b31-19+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 541.61 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).