N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide

C22H32N6O3 — CID 136641312

IUPACN'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n1
InChIInChI=1S/C22H32N6O3/c1-6-7-15-10-18(29)26-21(24-15)28-17(9-14(3)27-28)25-20(31)19(30)23-16-8-13(2)11-22(4,5)12-16/h9-10,13,16H,6-8,11-12H2,1-5H3,(H,23,30)(H,25,31)(H,24,26,29)
InChIKeyICZLBCPOWOCUCN-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.49
Rot. Bonds5

About N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide

N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide (PubChem CID 136641312) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide.

Molecular Properties

Compound NameN'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
PubChem CID136641312
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC NameN'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
SMILESCCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n1
InChIInChI=1S/C22H32N6O3/c1-6-7-15-10-18(29)26-21(24-15)28-17(9-14(3)27-28)25-20(31)19(30)23-16-8-13(2)11-22(4,5)12-16/h9-10,13,16H,6-8,11-12H2,1-5H3,(H,23,30)(H,25,31)(H,24,26,29)
InChIKeyICZLBCPOWOCUCN-UHFFFAOYSA-N
XLogP2.49
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 136902200
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 136902201
N'-[5-methyl-2-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
CID 136641332
ethyl 2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
CID 135753198
2-cyclohexyl-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135753190
(E)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide
CID 135753195
(E)-4-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-4-oxobut-2-enoic acid
CID 135551446
trans-(1R,2R)-2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 135551450
4-fluoro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753227
4-bromo-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753233
4-methoxy-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753214
2-(4-fluorophenyl)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135753272

Frequently Asked Questions

What is the IUPAC name of N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
The IUPAC name of N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide (CID 136641312) is N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide.
What is the SMILES notation for N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
The canonical SMILES for N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide is CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n1.
What is the InChIKey of N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
The InChIKey is ICZLBCPOWOCUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-6-7-15-10-18(29)26-21(24-15)28-17(9-14(3)27-28)25-20(31)19(30)23-16-8-13(2)11-22(4,5)12-16/h9-10,13,16H,6-8,11-12H2,1-5H3,(H,23,30)(H,25,31)(H,24,26,29).
What are the key properties of N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide has a molecular weight of 428.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide is sourced from PubChem (CID 136641312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).