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

C25H19N5O3 — CID 53012207

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
SMILESCc1ccc(-c2nnc(-c3nc(NCc4ccc5c(c4)OCO5)c4ccccc4n3)o2)cc1
InChIInChI=1S/C25H19N5O3/c1-15-6-9-17(10-7-15)24-29-30-25(33-24)23-27-19-5-3-2-4-18(19)22(28-23)26-13-16-8-11-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,27,28)
InChIKeyWXUIWPZRLJAKED-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.00
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine (PubChem CID 53012207) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
PubChem CID53012207
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
SMILESCc1ccc(-c2nnc(-c3nc(NCc4ccc5c(c4)OCO5)c4ccccc4n3)o2)cc1
InChIInChI=1S/C25H19N5O3/c1-15-6-9-17(10-7-15)24-29-30-25(33-24)23-27-19-5-3-2-4-18(19)22(28-23)26-13-16-8-11-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,27,28)
InChIKeyWXUIWPZRLJAKED-UHFFFAOYSA-N
XLogP5.00
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012925
N-[(2,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 46354956
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 53012958
N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 50898195
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53013006
N-(3-methoxypropyl)-2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012971
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine (CID 53012207) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine is Cc1ccc(-c2nnc(-c3nc(NCc4ccc5c(c4)OCO5)c4ccccc4n3)o2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The InChIKey is WXUIWPZRLJAKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-15-6-9-17(10-7-15)24-29-30-25(33-24)23-27-19-5-3-2-4-18(19)22(28-23)26-13-16-8-11-20-21(12-16)32-14-31-20/h2-12H,13-14H2,1H3,(H,26,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine has a molecular weight of 437.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine is sourced from PubChem (CID 53012207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).