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

C24H22N6O4 — CID 118724346

IUPACN-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIInChI=1S/C24H22N6O4/c1-3-17-7-6-8-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)34-12-5-4-10-29-11-9-25-24(29)30(31)32/h1,6-9,11,13-16H,4-5,10,12H2,2H3,(H,26,27,28)
InChIKeyKMEXVVGZNMJBQL-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.33
Rot. Bonds10

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

N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine (PubChem CID 118724346) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
PubChem CID118724346
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC NameN-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIInChI=1S/C24H22N6O4/c1-3-17-7-6-8-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)34-12-5-4-10-29-11-9-25-24(29)30(31)32/h1,6-9,11,13-16H,4-5,10,12H2,2H3,(H,26,27,28)
InChIKeyKMEXVVGZNMJBQL-UHFFFAOYSA-N
XLogP4.33
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.33
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-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine (CID 118724346) is N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The InChIKey is KMEXVVGZNMJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-3-17-7-6-8-18(13-17)28-23-19-14-21(33-2)22(15-20(19)26-16-27-23)34-12-5-4-10-29-11-9-25-24(29)30(31)32/h1,6-9,11,13-16H,4-5,10,12H2,2H3,(H,26,27,28).
What are the key properties of N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
N-(3-ethynylphenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine has a molecular weight of 458.48 g/mol, XLogP of 4.33, 10 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-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine is sourced from PubChem (CID 118724346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).