N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine

C27H31ClN6O5 — CID 162736616

About N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine

N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine (PubChem CID 162736616) has the molecular formula C27H31ClN6O5 and a molecular weight of 555.04 g/mol. Its IUPAC name is N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine
• PubChem CID: 162736616
• Molecular Formula: C27H31ClN6O5
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine
• SMILES: CC/C=C\C(COc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c([N+](=O)[O-])cc23)cc1Cl)=N/C
• InChI: InChI=1S/C27H31ClN6O5/c1-3-4-5-20(29-2)17-39-25-7-6-19(14-22(25)28)32-27-21-15-24(34(35)36)26(16-23(21)30-18-31-27)38-13-10-33-8-11-37-12-9-33/h4-7,14-16,18H,3,8-13,17H2,1-2H3,(H,30,31,32)/b5-4-,29-20+
• InChIKey: LFGFHNCNEXYJMZ-PXHKLYEBSA-N
• XLogP: 5.06
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine (CID 162736616) is N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine is CC/C=C\C(COc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c([N+](=O)[O-])cc23)cc1Cl)=N/C.

What is the InChIKey of N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine?

The InChIKey is LFGFHNCNEXYJMZ-PXHKLYEBSA-N. The full InChI is InChI=1S/C27H31ClN6O5/c1-3-4-5-20(29-2)17-39-25-7-6-19(14-22(25)28)32-27-21-15-24(34(35)36)26(16-23(21)30-18-31-27)38-13-10-33-8-11-37-12-9-33/h4-7,14-16,18H,3,8-13,17H2,1-2H3,(H,30,31,32)/b5-4-,29-20+.

What are the key properties of N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine?

N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine has a molecular weight of 555.04 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(Z)-2-methyliminohex-3-enoxy]phenyl]-7-(2-morpholin-4-ylethoxy)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 162736616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).