6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine

C18H20N8O — CID 97257172

IUPAC6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine
SMILESCc1ccc2ncnc(N[C@H](CC(C)C)c3nc(-c4ncn[nH]4)no3)c2c1
InChIInChI=1S/C18H20N8O/c1-10(2)6-14(18-24-17(26-27-18)16-21-9-22-25-16)23-15-12-7-11(3)4-5-13(12)19-8-20-15/h4-5,7-10,14H,6H2,1-3H3,(H,19,20,23)(H,21,22,25)/t14-/m1/s1
InChIKeyZJXFXISDTUFDSQ-CQSZACIVSA-N
MW364.41 g/mol
LogP3.31
Rot. Bonds6

About 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine

6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine (PubChem CID 97257172) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine
PubChem CID97257172
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine
SMILESCc1ccc2ncnc(N[C@H](CC(C)C)c3nc(-c4ncn[nH]4)no3)c2c1
InChIInChI=1S/C18H20N8O/c1-10(2)6-14(18-24-17(26-27-18)16-21-9-22-25-16)23-15-12-7-11(3)4-5-13(12)19-8-20-15/h4-5,7-10,14H,6H2,1-3H3,(H,19,20,23)(H,21,22,25)/t14-/m1/s1
InChIKeyZJXFXISDTUFDSQ-CQSZACIVSA-N
XLogP3.31
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine?
The IUPAC name of 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine (CID 97257172) is 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine.
What is the SMILES notation for 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine?
The canonical SMILES for 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine is Cc1ccc2ncnc(N[C@H](CC(C)C)c3nc(-c4ncn[nH]4)no3)c2c1.
What is the InChIKey of 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine?
The InChIKey is ZJXFXISDTUFDSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N8O/c1-10(2)6-14(18-24-17(26-27-18)16-21-9-22-25-16)23-15-12-7-11(3)4-5-13(12)19-8-20-15/h4-5,7-10,14H,6H2,1-3H3,(H,19,20,23)(H,21,22,25)/t14-/m1/s1.
What are the key properties of 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine?
6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine has a molecular weight of 364.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine is sourced from PubChem (CID 97257172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).