N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine

C26H26N6O4 — CID 118724347

IUPACN-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIInChI=1S/C26H26N6O4/c1-3-19-9-8-10-20(15-19)30-25-21-16-23(35-2)24(17-22(21)28-18-29-25)36-14-7-5-4-6-12-31-13-11-27-26(31)32(33)34/h1,8-11,13,15-18H,4-7,12,14H2,2H3,(H,28,29,30)
InChIKeyRWGIYOGVCTYDNX-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.11
Rot. Bonds12

About N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine

N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine (PubChem CID 118724347) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine
PubChem CID118724347
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC NameN-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIInChI=1S/C26H26N6O4/c1-3-19-9-8-10-20(15-19)30-25-21-16-23(35-2)24(17-22(21)28-18-29-25)36-14-7-5-4-6-12-31-13-11-27-26(31)32(33)34/h1,8-11,13,15-18H,4-7,12,14H2,2H3,(H,28,29,30)
InChIKeyRWGIYOGVCTYDNX-UHFFFAOYSA-N
XLogP5.11
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine (CID 118724347) is N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
The InChIKey is RWGIYOGVCTYDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-3-19-9-8-10-20(15-19)30-25-21-16-23(35-2)24(17-22(21)28-18-29-25)36-14-7-5-4-6-12-31-13-11-27-26(31)32(33)34/h1,8-11,13,15-18H,4-7,12,14H2,2H3,(H,28,29,30).
What are the key properties of N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine has a molecular weight of 486.53 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6-methoxy-7-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine is sourced from PubChem (CID 118724347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).