N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide

C24H32N4O2 — CID 55838959

IUPACN,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide
SMILESCC(C)CCNC(=O)C(=Cc1cnc(-c2ccccc2)nc1)C(=O)NCCC(C)C
InChIInChI=1S/C24H32N4O2/c1-17(2)10-12-25-23(29)21(24(30)26-13-11-18(3)4)14-19-15-27-22(28-16-19)20-8-6-5-7-9-20/h5-9,14-18H,10-13H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyRCUJBMOQORGWGM-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.85
Rot. Bonds10

About N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide

N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide (PubChem CID 55838959) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide
PubChem CID55838959
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide
SMILESCC(C)CCNC(=O)C(=Cc1cnc(-c2ccccc2)nc1)C(=O)NCCC(C)C
InChIInChI=1S/C24H32N4O2/c1-17(2)10-12-25-23(29)21(24(30)26-13-11-18(3)4)14-19-15-27-22(28-16-19)20-8-6-5-7-9-20/h5-9,14-18H,10-13H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyRCUJBMOQORGWGM-UHFFFAOYSA-N
XLogP3.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 2375739
N,N'-bis(3-methylbutyl)-2-(naphthalen-1-ylmethylidene)propanediamide
CID 7967026
2-[(2-ethoxyphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 5010674
N-(3-hydroxy-3-phenylpropyl)-2-phenylpyrimidine-5-carboxamide
CID 111471949
N-(2-benzamidoethyl)-2-phenylpyrimidine-5-carboxamide
CID 47781848
2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 7967034
(E)-3-(furan-2-yl)-N-(3-methylbutyl)-2-phenylprop-2-enamide
CID 6389358
N-(3-methylbutyl)-4-phenylimidazole-1-carboxamide
CID 156708451
N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide
CID 5470473
N-(3-methylbutyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259527
7-(difluoromethyl)-N-(3-methylbutyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3596557
5-methyl-N-(3-methylbutyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 110649271

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide?
The IUPAC name of N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide (CID 55838959) is N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide?
The canonical SMILES for N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide is CC(C)CCNC(=O)C(=Cc1cnc(-c2ccccc2)nc1)C(=O)NCCC(C)C.
What is the InChIKey of N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide?
The InChIKey is RCUJBMOQORGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17(2)10-12-25-23(29)21(24(30)26-13-11-18(3)4)14-19-15-27-22(28-16-19)20-8-6-5-7-9-20/h5-9,14-18H,10-13H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide?
N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide has a molecular weight of 408.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide is sourced from PubChem (CID 55838959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).