ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H32N6O4S — CID 10165138

About ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10165138) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10165138
• Molecular Formula: C26H32N6O4S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCN1CCc2nc(Nc3nc(C)c(C(=O)OCC)s3)nc(NCc3ccc(OC)c(OC)c3)c2C1
• InChI: InChI=1S/C26H32N6O4S/c1-6-11-32-12-10-19-18(15-32)23(27-14-17-8-9-20(34-4)21(13-17)35-5)30-25(29-19)31-26-28-16(3)22(37-26)24(33)36-7-2/h6,8-9,13H,1,7,10-12,14-15H2,2-5H3,(H2,27,28,29,30,31)
• InChIKey: WMUHDPHYNAMBCE-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10165138) is ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCN1CCc2nc(Nc3nc(C)c(C(=O)OCC)s3)nc(NCc3ccc(OC)c(OC)c3)c2C1.

What is the InChIKey of ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WMUHDPHYNAMBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-6-11-32-12-10-19-18(15-32)23(27-14-17-8-9-20(34-4)21(13-17)35-5)30-25(29-19)31-26-28-16(3)22(37-26)24(33)36-7-2/h6,8-9,13H,1,7,10-12,14-15H2,2-5H3,(H2,27,28,29,30,31).

What are the key properties of ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 524.65 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).