3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide

C22H33N7O3 — CID 91950819

IUPAC3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide
SMILESCc1noc(-c2cncn(CCC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c2=O)n1
InChIInChI=1S/C22H33N7O3/c1-17-25-20(32-26-17)18-14-23-16-28(21(18)31)9-6-19(30)24-15-22(7-4-3-5-8-22)29-12-10-27(2)11-13-29/h14,16H,3-13,15H2,1-2H3,(H,24,30)
InChIKeyQBPZNPTYXOTMTQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.06
Rot. Bonds7

About 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide

3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide (PubChem CID 91950819) has the molecular formula C22H33N7O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide
PubChem CID91950819
Molecular FormulaC22H33N7O3
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide
SMILESCc1noc(-c2cncn(CCC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c2=O)n1
InChIInChI=1S/C22H33N7O3/c1-17-25-20(32-26-17)18-14-23-16-28(21(18)31)9-6-19(30)24-15-22(7-4-3-5-8-22)29-12-10-27(2)11-13-29/h14,16H,3-13,15H2,1-2H3,(H,24,30)
InChIKeyQBPZNPTYXOTMTQ-UHFFFAOYSA-N
XLogP1.06
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 91950824
3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-(1-prop-2-enylpiperidin-4-yl)propanamide
CID 91950858
N-cyclopropyl-N-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperidine-3-carboxamide
CID 91950869
1-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 91950870
1-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 91950871
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950873
3-[3-(3,5-Dimethylpiperidin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
CID 91950875
3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 91950878
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950893
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950894
3-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 91950921
3-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-(1-prop-2-enylpiperidin-4-yl)propanamide
CID 91950931

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide (CID 91950819) is 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide is Cc1noc(-c2cncn(CCC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c2=O)n1.
What is the InChIKey of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide?
The InChIKey is QBPZNPTYXOTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O3/c1-17-25-20(32-26-17)18-14-23-16-28(21(18)31)9-6-19(30)24-15-22(7-4-3-5-8-22)29-12-10-27(2)11-13-29/h14,16H,3-13,15H2,1-2H3,(H,24,30).
What are the key properties of 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide?
3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide has a molecular weight of 443.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 91950819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).