tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid

C23H24Cl2N4O4 — CID 118571286

About tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid

tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid (PubChem CID 118571286) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid
• PubChem CID: 118571286
• Molecular Formula: C23H24Cl2N4O4
• Molecular Weight: 491.38 g/mol
• Exact Mass: 490.12
• IUPAC Name: tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid
• SMILES: CCC(c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C23H24Cl2N4O4/c1-5-16(29(22(32)33)23(2,3)4)20-27-18-15(25)10-9-14(24)17(18)21(31)28(20)13-8-6-7-12(11-13)19(26)30/h6-11,16H,5H2,1-4H3,(H2,26,30)(H,32,33)
• InChIKey: KGEUPLUVGVOJRQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid (CID 118571286) is tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid is CCC(c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid?

The InChIKey is KGEUPLUVGVOJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-5-16(29(22(32)33)23(2,3)4)20-27-18-15(25)10-9-14(24)17(18)21(31)28(20)13-8-6-7-12(11-13)19(26)30/h6-11,16H,5H2,1-4H3,(H2,26,30)(H,32,33).

What are the key properties of tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid?

tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid has a molecular weight of 491.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid is sourced from PubChem (CID 118571286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).