2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide

C30H30N6O5 — CID 135369359

About 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide

2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide (PubChem CID 135369359) has the molecular formula C30H30N6O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
• PubChem CID: 135369359
• Molecular Formula: C30H30N6O5
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc(OC)c(C(N)=O)c3)ncn2)c(OC)cc1N(C)c1ccccc1OC
• InChI: InChI=1S/C30H30N6O5/c1-6-29(37)35-21-14-22(27(41-5)16-24(21)36(2)23-9-7-8-10-26(23)40-4)34-28-15-20(32-17-33-28)18-11-12-25(39-3)19(13-18)30(31)38/h6-17H,1H2,2-5H3,(H2,31,38)(H,35,37)(H,32,33,34)
• InChIKey: LWGWSRMJWVOGTI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?

The IUPAC name of 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide (CID 135369359) is 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?

The canonical SMILES for 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc(OC)c(C(N)=O)c3)ncn2)c(OC)cc1N(C)c1ccccc1OC.

What is the InChIKey of 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?

The InChIKey is LWGWSRMJWVOGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5/c1-6-29(37)35-21-14-22(27(41-5)16-24(21)36(2)23-9-7-8-10-26(23)40-4)34-28-15-20(32-17-33-28)18-11-12-25(39-3)19(13-18)30(31)38/h6-17H,1H2,2-5H3,(H2,31,38)(H,35,37)(H,32,33,34).

What are the key properties of 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?

2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 554.61 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 135369359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).