tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C29H38N6O4 — CID 59333773

About tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59333773) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 59333773
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: COc1cc(Nc2nc(CCC3CCCO3)c3c(n2)CCN(C(=O)OC(C)(C)C)C3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H38N6O4/c1-19-16-35(18-30-19)25-11-8-20(15-26(25)37-5)31-27-32-23(10-9-21-7-6-14-38-21)22-17-34(13-12-24(22)33-27)28(36)39-29(2,3)4/h8,11,15-16,18,21H,6-7,9-10,12-14,17H2,1-5H3,(H,31,32,33)
• InChIKey: YLJBDSDNQMGKRB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59333773) is tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is COc1cc(Nc2nc(CCC3CCCO3)c3c(n2)CCN(C(=O)OC(C)(C)C)C3)ccc1-n1cnc(C)c1.

What is the InChIKey of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is YLJBDSDNQMGKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-19-16-35(18-30-19)25-11-8-20(15-26(25)37-5)31-27-32-23(10-9-21-7-6-14-38-21)22-17-34(13-12-24(22)33-27)28(36)39-29(2,3)4/h8,11,15-16,18,21H,6-7,9-10,12-14,17H2,1-5H3,(H,31,32,33).

What are the key properties of tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59333773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).