N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide

C21H21F5N6O — CID 156790878

IUPACN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CCC2)c1)C(/N=C/N)=N\c1ncccn1
InChIInChI=1S/C21H21F5N6O/c1-12(17(30-11-27)32-19-28-6-3-7-29-19)31-18(33)13-8-15(10-16(9-13)21(24,25)26)20(22,23)14-4-2-5-14/h3,6-12,14H,2,4-5H2,1H3,(H,31,33)(H2,27,28,29,30,32)
InChIKeyLDOCDKZURAZMCJ-UHFFFAOYSA-N
MW468.43 g/mol
LogP4.22
Rot. Bonds6

About N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide

N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 156790878) has the molecular formula C21H21F5N6O and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
PubChem CID156790878
Molecular FormulaC21H21F5N6O
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CCC2)c1)C(/N=C/N)=N\c1ncccn1
InChIInChI=1S/C21H21F5N6O/c1-12(17(30-11-27)32-19-28-6-3-7-29-19)31-18(33)13-8-15(10-16(9-13)21(24,25)26)20(22,23)14-4-2-5-14/h3,6-12,14H,2,4-5H2,1H3,(H,31,33)(H2,27,28,29,30,32)
InChIKeyLDOCDKZURAZMCJ-UHFFFAOYSA-N
XLogP4.22
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide
CID 155656938
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide
CID 155656933
N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
CID 139480301
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 156790876
N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155167125
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706
N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 74080724
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 7309342
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
CID 171390349
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 164779185
N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155101402

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide (CID 156790878) is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CCC2)c1)C(/N=C/N)=N\c1ncccn1.
What is the InChIKey of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LDOCDKZURAZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N6O/c1-12(17(30-11-27)32-19-28-6-3-7-29-19)31-18(33)13-8-15(10-16(9-13)21(24,25)26)20(22,23)14-4-2-5-14/h3,6-12,14H,2,4-5H2,1H3,(H,31,33)(H2,27,28,29,30,32).
What are the key properties of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 468.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156790878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).