tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H42N6O4 — CID 59625370

About tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59625370) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 59625370
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ncco1)C1CN(C(=O)OC(C)(C)C)Cc2ccccc21
• InChI: InChI=1S/C31H42N6O4/c1-20(2)17-37(24-19-36(29(39)41-31(6,7)8)18-21-11-9-10-12-22(21)24)27(38)23-15-34-28(30(3,4)5)35-26(23)33-16-25-32-13-14-40-25/h9-15,20,24H,16-19H2,1-8H3,(H,33,34,35)
• InChIKey: AEXMNZMRKQPHHG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59625370) is tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ncco1)C1CN(C(=O)OC(C)(C)C)Cc2ccccc21.

What is the InChIKey of tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is AEXMNZMRKQPHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-20(2)17-37(24-19-36(29(39)41-31(6,7)8)18-21-11-9-10-12-22(21)24)27(38)23-15-34-28(30(3,4)5)35-26(23)33-16-25-32-13-14-40-25/h9-15,20,24H,16-19H2,1-8H3,(H,33,34,35).

What are the key properties of tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-tert-butyl-4-(1,3-oxazol-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59625370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).