tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C29H34N6O5 — CID 170324764

About tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324764) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 170324764
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: COC(=O)c1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1C
• InChI: InChI=1S/C29H34N6O5/c1-17-13-20(7-8-21(17)26(36)38-6)32-27-31-14-19-9-10-34(16-22(19)33-27)23-15-30-25-24(18(23)2)35(11-12-39-25)28(37)40-29(3,4)5/h7-8,13-15H,9-12,16H2,1-6H3,(H,31,32,33)
• InChIKey: VWJDGTWTAWOYJE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324764) is tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is COC(=O)c1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1C.

What is the InChIKey of tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is VWJDGTWTAWOYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-17-13-20(7-8-21(17)26(36)38-6)32-27-31-14-19-9-10-34(16-22(19)33-27)23-15-30-25-24(18(23)2)35(11-12-39-25)28(37)40-29(3,4)5/h7-8,13-15H,9-12,16H2,1-6H3,(H,31,32,33).

What are the key properties of tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).