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

C31H33N5O5 — CID 137365218

IUPAC5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIInChI=1S/C31H33N5O5/c1-21-5-10-28(29(15-21)39-4)41-30-27(32-19-22-16-25(37-2)18-26(17-22)38-3)20-33-31(35-30)34-23-6-8-24(9-7-23)36-11-13-40-14-12-36/h5-10,15-20H,11-14H2,1-4H3,(H,33,34,35)/b32-19+
InChIKeyMWXORRCFKRTTNZ-BIZUNTBRSA-N
MW555.64 g/mol
LogP5.93
Rot. Bonds10

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

5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365218) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365218
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIInChI=1S/C31H33N5O5/c1-21-5-10-28(29(15-21)39-4)41-30-27(32-19-22-16-25(37-2)18-26(17-22)38-3)20-33-31(35-30)34-23-6-8-24(9-7-23)36-11-13-40-14-12-36/h5-10,15-20H,11-14H2,1-4H3,(H,33,34,35)/b32-19+
InChIKeyMWXORRCFKRTTNZ-BIZUNTBRSA-N
XLogP5.93
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.93
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-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365218) is 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is MWXORRCFKRTTNZ-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-21-5-10-28(29(15-21)39-4)41-30-27(32-19-22-16-25(37-2)18-26(17-22)38-3)20-33-31(35-30)34-23-6-8-24(9-7-23)36-11-13-40-14-12-36/h5-10,15-20H,11-14H2,1-4H3,(H,33,34,35)/b32-19+.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[(3,5-dimethoxyphenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 555.64 g/mol, XLogP of 5.93, 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-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).