tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate

C31H37N6O3+ — CID 144663571

About tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate

tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate (PubChem CID 144663571) has the molecular formula C31H37N6O3+ and a molecular weight of 541.68 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate
• PubChem CID: 144663571
• Molecular Formula: C31H37N6O3+
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate
• SMILES: CCC(Nc1[nH+]c(N)nc(C)c1C1CC1C(=O)OC(C)(C)C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H36N6O3/c1-7-22(27-35-23-15-11-12-17(2)24(23)28(38)37(27)19-13-9-8-10-14-19)34-26-25(18(3)33-30(32)36-26)20-16-21(20)29(39)40-31(4,5)6/h8-15,20-22H,7,16H2,1-6H3,(H3,32,33,34,36)/p+1
• InChIKey: FHQXRSMQYRXXIU-UHFFFAOYSA-O
• XLogP: 4.80
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate (CID 144663571) is tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate is CCC(Nc1[nH+]c(N)nc(C)c1C1CC1C(=O)OC(C)(C)C)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate?

The InChIKey is FHQXRSMQYRXXIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N6O3/c1-7-22(27-35-23-15-11-12-17(2)24(23)28(38)37(27)19-13-9-8-10-14-19)34-26-25(18(3)33-30(32)36-26)20-16-21(20)29(39)40-31(4,5)6/h8-15,20-22H,7,16H2,1-6H3,(H3,32,33,34,36)/p+1.

What are the key properties of tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate?

tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate has a molecular weight of 541.68 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-1-ium-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144663571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).