N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine

C26H23N5O3 — CID 46354956

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
SMILESCOc1ccc(CNc2nc(-c3nnc(-c4ccc(C)cc4)o3)nc3ccccc23)c(OC)c1
InChIInChI=1S/C26H23N5O3/c1-16-8-10-17(11-9-16)25-30-31-26(34-25)24-28-21-7-5-4-6-20(21)23(29-24)27-15-18-12-13-19(32-2)14-22(18)33-3/h4-14H,15H2,1-3H3,(H,27,28,29)
InChIKeyDKJFXPDCLVAOGB-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.28
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine (PubChem CID 46354956) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
PubChem CID46354956
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
SMILESCOc1ccc(CNc2nc(-c3nnc(-c4ccc(C)cc4)o3)nc3ccccc23)c(OC)c1
InChIInChI=1S/C26H23N5O3/c1-16-8-10-17(11-9-16)25-30-31-26(34-25)24-28-21-7-5-4-6-20(21)23(29-24)27-15-18-12-13-19(32-2)14-22(18)33-3/h4-14H,15H2,1-3H3,(H,27,28,29)
InChIKeyDKJFXPDCLVAOGB-UHFFFAOYSA-N
XLogP5.28
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine (CID 46354956) is N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine is COc1ccc(CNc2nc(-c3nnc(-c4ccc(C)cc4)o3)nc3ccccc23)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The InChIKey is DKJFXPDCLVAOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16-8-10-17(11-9-16)25-30-31-26(34-25)24-28-21-7-5-4-6-20(21)23(29-24)27-15-18-12-13-19(32-2)14-22(18)33-3/h4-14H,15H2,1-3H3,(H,27,28,29).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine has a molecular weight of 453.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine is sourced from PubChem (CID 46354956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).