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

C30H31N5O5 — CID 137365221

IUPAC5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1
InChIInChI=1S/C30H31N5O5/c1-36-24-5-4-6-25(17-24)40-29-28(31-19-21-15-26(37-2)18-27(16-21)38-3)20-32-30(34-29)33-22-7-9-23(10-8-22)35-11-13-39-14-12-35/h4-10,15-20H,11-14H2,1-3H3,(H,32,33,34)/b31-19+
InChIKeySWBPCPSLZCXUEC-ZCTHSVRISA-N
MW541.61 g/mol
LogP5.63
Rot. Bonds10

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

5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365221) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365221
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1
InChIInChI=1S/C30H31N5O5/c1-36-24-5-4-6-25(17-24)40-29-28(31-19-21-15-26(37-2)18-27(16-21)38-3)20-32-30(34-29)33-22-7-9-23(10-8-22)35-11-13-39-14-12-35/h4-10,15-20H,11-14H2,1-3H3,(H,32,33,34)/b31-19+
InChIKeySWBPCPSLZCXUEC-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-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365221) is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is SWBPCPSLZCXUEC-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H31N5O5/c1-36-24-5-4-6-25(17-24)40-29-28(31-19-21-15-26(37-2)18-27(16-21)38-3)20-32-30(34-29)33-22-7-9-23(10-8-22)35-11-13-39-14-12-35/h4-10,15-20H,11-14H2,1-3H3,(H,32,33,34)/b31-19+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(3-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-(3-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).