N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine

C26H25ClN6O2 — CID 129166135

IUPACN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine
SMILESCOCCn1cc(-c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIInChI=1S/C26H25ClN6O2/c1-16-24(17(2)35-32-16)19-7-8-23-22(12-19)26(28-13-18-5-4-6-21(27)11-18)31-25(30-23)20-14-29-33(15-20)9-10-34-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,28,30,31)
InChIKeyVVZGGDHFBIXGKO-UHFFFAOYSA-N
MW488.98 g/mol
LogP5.68
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine (PubChem CID 129166135) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine
PubChem CID129166135
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine
SMILESCOCCn1cc(-c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1
InChIInChI=1S/C26H25ClN6O2/c1-16-24(17(2)35-32-16)19-7-8-23-22(12-19)26(28-13-18-5-4-6-21(27)11-18)31-25(30-23)20-14-29-33(15-20)9-10-34-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,28,30,31)
InChIKeyVVZGGDHFBIXGKO-UHFFFAOYSA-N
XLogP5.68
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine (CID 129166135) is N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine is COCCn1cc(-c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine?
The InChIKey is VVZGGDHFBIXGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-16-24(17(2)35-32-16)19-7-8-23-22(12-19)26(28-13-18-5-4-6-21(27)11-18)31-25(30-23)20-14-29-33(15-20)9-10-34-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,28,30,31).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine has a molecular weight of 488.98 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 129166135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).