[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C18H21N9O2 — CID 56941985

IUPAC[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)CC1
InChIInChI=1S/C18H21N9O2/c1-25-8-10-27(11-9-25)16(28)15-20-14(24-29-15)13-21-17(19)23-18(22-13)26(2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,19,21,22,23)
InChIKeyQLMAANHKMNZXMW-UHFFFAOYSA-N
MW395.43 g/mol
LogP0.66
Rot. Bonds4

About [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 56941985) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID56941985
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)CC1
InChIInChI=1S/C18H21N9O2/c1-25-8-10-27(11-9-25)16(28)15-20-14(24-29-15)13-21-17(19)23-18(22-13)26(2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,19,21,22,23)
InChIKeyQLMAANHKMNZXMW-UHFFFAOYSA-N
XLogP0.66
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 56941985) is [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)CC1.
What is the InChIKey of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QLMAANHKMNZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2/c1-25-8-10-27(11-9-25)16(28)15-20-14(24-29-15)13-21-17(19)23-18(22-13)26(2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,19,21,22,23).
What are the key properties of [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 395.43 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 56941985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).