N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide

C26H25Cl2N5O5 — CID 142381067

About N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide (PubChem CID 142381067) has the molecular formula C26H25Cl2N5O5 and a molecular weight of 558.42 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide
• PubChem CID: 142381067
• Molecular Formula: C26H25Cl2N5O5
• Molecular Weight: 558.42 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide
• SMILES: COCCn1c(-c2c(Cl)c(OC)cc(OC)c2Cl)nc2cnc(Nc3c(C)cccc3NC=O)cc2c1=O
• InChI: InChI=1S/C26H25Cl2N5O5/c1-14-6-5-7-16(30-13-34)24(14)32-20-10-15-17(12-29-20)31-25(33(26(15)35)8-9-36-2)21-22(27)18(37-3)11-19(38-4)23(21)28/h5-7,10-13H,8-9H2,1-4H3,(H,29,32)(H,30,34)
• InChIKey: ZZUNNBVMCJQMTF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide?

The IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide (CID 142381067) is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide.

What is the SMILES notation for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide?

The canonical SMILES for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide is COCCn1c(-c2c(Cl)c(OC)cc(OC)c2Cl)nc2cnc(Nc3c(C)cccc3NC=O)cc2c1=O.

What is the InChIKey of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide?

The InChIKey is ZZUNNBVMCJQMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O5/c1-14-6-5-7-16(30-13-34)24(14)32-20-10-15-17(12-29-20)31-25(33(26(15)35)8-9-36-2)21-22(27)18(37-3)11-19(38-4)23(21)28/h5-7,10-13H,8-9H2,1-4H3,(H,29,32)(H,30,34).

What are the key properties of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide?

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide has a molecular weight of 558.42 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methylphenyl]formamide is sourced from PubChem (CID 142381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).