tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H33N7O4 — CID 163461977

About tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 163461977) has the molecular formula C22H33N7O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 163461977
• Molecular Formula: C22H33N7O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.26
• IUPAC Name: tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CNC(=O)c1ncc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)n1C
• InChI: InChI=1S/C22H33N7O4/c1-12(2)25-20-26-15-11-28(21(32)33-22(4,5)6)13(3)9-14(15)19(31)29(20)16-10-24-17(27(16)8)18(30)23-7/h10,12-13H,9,11H2,1-8H3,(H,23,30)(H,25,26)/t13-/m1/s1
• InChIKey: BPJNCZDRHNMEBQ-CYBMUJFWSA-N
• XLogP: 1.83
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 163461977) is tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CNC(=O)c1ncc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)n1C.

What is the InChIKey of tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is BPJNCZDRHNMEBQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H33N7O4/c1-12(2)25-20-26-15-11-28(21(32)33-22(4,5)6)13(3)9-14(15)19(31)29(20)16-10-24-17(27(16)8)18(30)23-7/h10,12-13H,9,11H2,1-8H3,(H,23,30)(H,25,26)/t13-/m1/s1.

What are the key properties of tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-6-methyl-3-[3-methyl-2-(methylcarbamoyl)imidazol-4-yl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 163461977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).