N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide

C21H30N6O3 — CID 136902200

IUPACN'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n1
InChIInChI=1S/C21H30N6O3/c1-6-14-9-17(28)25-20(23-14)27-16(8-13(3)26-27)24-19(30)18(29)22-15-7-12(2)10-21(4,5)11-15/h8-9,12,15H,6-7,10-11H2,1-5H3,(H,22,29)(H,24,30)(H,23,25,28)/t12-,15-/m1/s1
InChIKeyZVOVIBLMSHFQGQ-IUODEOHRSA-N
MW414.51 g/mol
LogP2.10
Rot. Bonds4

About N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide

N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide (PubChem CID 136902200) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide.

Molecular Properties

Compound NameN'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
PubChem CID136902200
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n1
InChIInChI=1S/C21H30N6O3/c1-6-14-9-17(28)25-20(23-14)27-16(8-13(3)26-27)24-19(30)18(29)22-15-7-12(2)10-21(4,5)11-15/h8-9,12,15H,6-7,10-11H2,1-5H3,(H,22,29)(H,24,30)(H,23,25,28)/t12-,15-/m1/s1
InChIKeyZVOVIBLMSHFQGQ-IUODEOHRSA-N
XLogP2.10
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.10
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-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 136902201
N'-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
CID 136641312
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
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
CID 135954086
4-chloro-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]butanamide
CID 135753051
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-(3-propan-2-yloxypropyl)oxamide
CID 136641293
(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135753170
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-(hydroxymethyl)benzamide
CID 156672559
ethyl 2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
CID 135753198
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2,4-dimethoxybenzamide
CID 135753068
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 136636840
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 135753066

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
The IUPAC name of N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide (CID 136902200) is N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide.
What is the SMILES notation for N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
The canonical SMILES for N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide is CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n1.
What is the InChIKey of N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
The InChIKey is ZVOVIBLMSHFQGQ-IUODEOHRSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-6-14-9-17(28)25-20(23-14)27-16(8-13(3)26-27)24-19(30)18(29)22-15-7-12(2)10-21(4,5)11-15/h8-9,12,15H,6-7,10-11H2,1-5H3,(H,22,29)(H,24,30)(H,23,25,28)/t12-,15-/m1/s1.
What are the key properties of N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide has a molecular weight of 414.51 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide is sourced from PubChem (CID 136902200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).