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

C30H31N5O6 — CID 155530364

IUPAC3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C30H31N5O6/c1-37-23-8-10-24(11-9-23)41-29-27(33-28(36)20-16-25(38-2)18-26(17-20)39-3)19-31-30(34-29)32-21-4-6-22(7-5-21)35-12-14-40-15-13-35/h4-11,16-19H,12-15H2,1-3H3,(H,33,36)(H,31,32,34)
InChIKeyUUQACPVITSCLFM-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.13
Rot. Bonds10

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

3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide (PubChem CID 155530364) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
PubChem CID155530364
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C30H31N5O6/c1-37-23-8-10-24(11-9-23)41-29-27(33-28(36)20-16-25(38-2)18-26(17-20)39-3)19-31-30(34-29)32-21-4-6-22(7-5-21)35-12-14-40-15-13-35/h4-11,16-19H,12-15H2,1-3H3,(H,33,36)(H,31,32,34)
InChIKeyUUQACPVITSCLFM-UHFFFAOYSA-N
XLogP5.13
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.13
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-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide (CID 155530364) is 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide is COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The InChIKey is UUQACPVITSCLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-37-23-8-10-24(11-9-23)41-29-27(33-28(36)20-16-25(38-2)18-26(17-20)39-3)19-31-30(34-29)32-21-4-6-22(7-5-21)35-12-14-40-15-13-35/h4-11,16-19H,12-15H2,1-3H3,(H,33,36)(H,31,32,34).
What are the key properties of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide has a molecular weight of 557.61 g/mol, XLogP of 5.13, 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-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 155530364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).