N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide

C25H34N4O2 — CID 97007489

IUPACN-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
SMILESCc1ccccc1[C@H](NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1)[C@@H]1CCC[C@H](C)C1
InChIInChI=1S/C25H34N4O2/c1-16-9-8-11-18(13-16)21(20-12-7-6-10-17(20)2)29-23(31)22(30)28-19-14-26-24(27-15-19)25(3,4)5/h6-7,10,12,14-16,18,21H,8-9,11,13H2,1-5H3,(H,28,30)(H,29,31)/t16-,18+,21+/m0/s1
InChIKeyQESMUMSYLVWZFD-YRISNDGFSA-N
MW422.57 g/mol
LogP4.70
Rot. Bonds4

About N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide

N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide (PubChem CID 97007489) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
PubChem CID97007489
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
SMILESCc1ccccc1[C@H](NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1)[C@@H]1CCC[C@H](C)C1
InChIInChI=1S/C25H34N4O2/c1-16-9-8-11-18(13-16)21(20-12-7-6-10-17(20)2)29-23(31)22(30)28-19-14-26-24(27-15-19)25(3,4)5/h6-7,10,12,14-16,18,21H,8-9,11,13H2,1-5H3,(H,28,30)(H,29,31)/t16-,18+,21+/m0/s1
InChIKeyQESMUMSYLVWZFD-YRISNDGFSA-N
XLogP4.70
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
The IUPAC name of N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide (CID 97007489) is N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
The canonical SMILES for N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide is Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1)[C@@H]1CCC[C@H](C)C1.
What is the InChIKey of N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
The InChIKey is QESMUMSYLVWZFD-YRISNDGFSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-16-9-8-11-18(13-16)21(20-12-7-6-10-17(20)2)29-23(31)22(30)28-19-14-26-24(27-15-19)25(3,4)5/h6-7,10,12,14-16,18,21H,8-9,11,13H2,1-5H3,(H,28,30)(H,29,31)/t16-,18+,21+/m0/s1.
What are the key properties of N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide has a molecular weight of 422.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide is sourced from PubChem (CID 97007489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).