3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide

C31H33N5O6 — CID 142749653

IUPAC3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)c1
InChIInChI=1S/C31H33N5O6/c1-20-5-10-27(28(15-20)40-4)42-30-26(34-29(37)21-16-24(38-2)18-25(17-21)39-3)19-32-31(35-30)33-22-6-8-23(9-7-22)36-11-13-41-14-12-36/h5-10,15-19H,11-14H2,1-4H3,(H,34,37)(H,32,33,35)
InChIKeyFONPYDPZBLZHCU-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.44
Rot. Bonds10

About 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide

3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide (PubChem CID 142749653) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
PubChem CID142749653
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)c1
InChIInChI=1S/C31H33N5O6/c1-20-5-10-27(28(15-20)40-4)42-30-26(34-29(37)21-16-24(38-2)18-25(17-21)39-3)19-32-31(35-30)33-22-6-8-23(9-7-22)36-11-13-41-14-12-36/h5-10,15-19H,11-14H2,1-4H3,(H,34,37)(H,32,33,35)
InChIKeyFONPYDPZBLZHCU-UHFFFAOYSA-N
XLogP5.44
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide (CID 142749653) is 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)c1.
What is the InChIKey of 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The InChIKey is FONPYDPZBLZHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-20-5-10-27(28(15-20)40-4)42-30-26(34-29(37)21-16-24(38-2)18-25(17-21)39-3)19-32-31(35-30)33-22-6-8-23(9-7-22)36-11-13-41-14-12-36/h5-10,15-19H,11-14H2,1-4H3,(H,34,37)(H,32,33,35).
What are the key properties of 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide has a molecular weight of 571.63 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-(2-methoxy-4-methylphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 142749653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).