N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

C22H32N6O4 — CID 126937849

IUPACN-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCn1c(=O)[nH]cc(C(=O)NCC2CCCCN2CCn2nc(C(C)(C)C)ccc2=O)c1=O
InChIInChI=1S/C22H32N6O4/c1-22(2,3)17-8-9-18(29)28(25-17)12-11-27-10-6-5-7-15(27)13-23-19(30)16-14-24-21(32)26(4)20(16)31/h8-9,14-15H,5-7,10-13H2,1-4H3,(H,23,30)(H,24,32)
InChIKeyZIJMDIINHZBCGZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP0.21
Rot. Bonds6

About N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 126937849) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID126937849
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC NameN-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCn1c(=O)[nH]cc(C(=O)NCC2CCCCN2CCn2nc(C(C)(C)C)ccc2=O)c1=O
InChIInChI=1S/C22H32N6O4/c1-22(2,3)17-8-9-18(29)28(25-17)12-11-27-10-6-5-7-15(27)13-23-19(30)16-14-24-21(32)26(4)20(16)31/h8-9,14-15H,5-7,10-13H2,1-4H3,(H,23,30)(H,24,32)
InChIKeyZIJMDIINHZBCGZ-UHFFFAOYSA-N
XLogP0.21
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126937798
N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 126937807
6-tert-butyl-2-[2-[2-[(cyclobutylamino)methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937906
6-tert-butyl-2-[2-[2-[[(6-methylpyridazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937882
2-[2-[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6-tert-butylpyridazin-3-one
CID 126937873
6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937892
6-tert-butyl-2-[2-[2-[[(6-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937891
2-[2-[2-[[(6-tert-butylpyridazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
CID 126937711
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 122278053
5-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126862268
N-[[1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137193700
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 126937849) is N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cn1c(=O)[nH]cc(C(=O)NCC2CCCCN2CCn2nc(C(C)(C)C)ccc2=O)c1=O.
What is the InChIKey of N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is ZIJMDIINHZBCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-22(2,3)17-8-9-18(29)28(25-17)12-11-27-10-6-5-7-15(27)13-23-19(30)16-14-24-21(32)26(4)20(16)31/h8-9,14-15H,5-7,10-13H2,1-4H3,(H,23,30)(H,24,32).
What are the key properties of N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperidin-2-yl]methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 126937849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).