N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide

C17H22N6O3 — CID 135954167

IUPACN-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide
SMILESCc1cc(NC(=O)C(=O)NC2CCCC2)n(-c2nc(C)c(C)c(=O)[nH]2)n1
InChIInChI=1S/C17H22N6O3/c1-9-8-13(20-16(26)15(25)19-12-6-4-5-7-12)23(22-9)17-18-11(3)10(2)14(24)21-17/h8,12H,4-7H2,1-3H3,(H,19,25)(H,20,26)(H,18,21,24)
InChIKeyBUDTWINWNNYSNC-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.88
Rot. Bonds3

About N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide

N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide (PubChem CID 135954167) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide
PubChem CID135954167
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC NameN-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide
SMILESCc1cc(NC(=O)C(=O)NC2CCCC2)n(-c2nc(C)c(C)c(=O)[nH]2)n1
InChIInChI=1S/C17H22N6O3/c1-9-8-13(20-16(26)15(25)19-12-6-4-5-7-12)23(22-9)17-18-11(3)10(2)14(24)21-17/h8,12H,4-7H2,1-3H3,(H,19,25)(H,20,26)(H,18,21,24)
InChIKeyBUDTWINWNNYSNC-UHFFFAOYSA-N
XLogP0.88
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.88
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-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide?
The IUPAC name of N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide (CID 135954167) is N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide.
What is the SMILES notation for N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide?
The canonical SMILES for N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide is Cc1cc(NC(=O)C(=O)NC2CCCC2)n(-c2nc(C)c(C)c(=O)[nH]2)n1.
What is the InChIKey of N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide?
The InChIKey is BUDTWINWNNYSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-9-8-13(20-16(26)15(25)19-12-6-4-5-7-12)23(22-9)17-18-11(3)10(2)14(24)21-17/h8,12H,4-7H2,1-3H3,(H,19,25)(H,20,26)(H,18,21,24).
What are the key properties of N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide?
N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide has a molecular weight of 358.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N'-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide is sourced from PubChem (CID 135954167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).