N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide

C22H30N6O3 — CID 135954204

IUPACN'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C22H30N6O3/c1-12-8-14(11-22(3,4)10-12)23-19(30)20(31)25-17-9-13(2)27-28(17)21-24-16-7-5-6-15(16)18(29)26-21/h9,12,14H,5-8,10-11H2,1-4H3,(H,23,30)(H,25,31)(H,24,26,29)
InChIKeyAIGHUDDSVIQSSC-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.02
Rot. Bonds3

About N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide

N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide (PubChem CID 135954204) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide.

Molecular Properties

Compound NameN'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
PubChem CID135954204
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C22H30N6O3/c1-12-8-14(11-22(3,4)10-12)23-19(30)20(31)25-17-9-13(2)27-28(17)21-24-16-7-5-6-15(16)18(29)26-21/h9,12,14H,5-8,10-11H2,1-4H3,(H,23,30)(H,25,31)(H,24,26,29)
InChIKeyAIGHUDDSVIQSSC-UHFFFAOYSA-N
XLogP2.02
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
The IUPAC name of N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide (CID 135954204) is N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide.
What is the SMILES notation for N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
The canonical SMILES for N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide is Cc1cc(NC(=O)C(=O)NC2CC(C)CC(C)(C)C2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1.
What is the InChIKey of N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
The InChIKey is AIGHUDDSVIQSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-12-8-14(11-22(3,4)10-12)23-19(30)20(31)25-17-9-13(2)27-28(17)21-24-16-7-5-6-15(16)18(29)26-21/h9,12,14H,5-8,10-11H2,1-4H3,(H,23,30)(H,25,31)(H,24,26,29).
What are the key properties of N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide?
N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide has a molecular weight of 426.52 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3,3,5-trimethylcyclohexyl)oxamide is sourced from PubChem (CID 135954204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).