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

C27H35N7O3 — CID 67423223

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

tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 67423223) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 67423223
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1nccn1-c1ccc(Nc2nc3c(c(NCC4CCCO4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
• InChI: InChI=1S/C27H35N7O3/c1-18-28-12-14-34(18)20-9-7-19(8-10-20)30-25-31-23-11-13-33(26(35)37-27(2,3)4)17-22(23)24(32-25)29-16-21-6-5-15-36-21/h7-10,12,14,21H,5-6,11,13,15-17H2,1-4H3,(H2,29,30,31,32)
• InChIKey: LJXFXGMFJAMXBW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 67423223) is tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1nccn1-c1ccc(Nc2nc3c(c(NCC4CCCO4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1.

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

The InChIKey is LJXFXGMFJAMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-18-28-12-14-34(18)20-9-7-19(8-10-20)30-25-31-23-11-13-33(26(35)37-27(2,3)4)17-22(23)24(32-25)29-16-21-6-5-15-36-21/h7-10,12,14,21H,5-6,11,13,15-17H2,1-4H3,(H2,29,30,31,32).

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

tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67423223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).