tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C25H29Cl2N5O5 — CID 118571830

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

tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571830) has the molecular formula C25H29Cl2N5O5 and a molecular weight of 550.44 g/mol. Its IUPAC name is tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• PubChem CID: 118571830
• Molecular Formula: C25H29Cl2N5O5
• Molecular Weight: 550.44 g/mol
• Exact Mass: 549.15
• IUPAC Name: tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• SMILES: CC(c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCCO)c1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H29Cl2N5O5/c1-14(32(24(36)37)25(2,3)4)21-30-20-18(27)10-9-17(26)19(20)22(34)31(21)16-8-5-7-15(13-16)29-23(35)28-11-6-12-33/h5,7-10,13-14,33H,6,11-12H2,1-4H3,(H,36,37)(H2,28,29,35)
• InChIKey: AKZRIAIKFOLNPW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 136.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571830) is tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

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

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

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

The InChIKey is AKZRIAIKFOLNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O5/c1-14(32(24(36)37)25(2,3)4)21-30-20-18(27)10-9-17(26)19(20)22(34)31(21)16-8-5-7-15(13-16)29-23(35)28-11-6-12-33/h5,7-10,13-14,33H,6,11-12H2,1-4H3,(H,36,37)(H2,28,29,35).

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

tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 550.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).