N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

C24H27F3N6O — CID 156790876

IUPACN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C(/N=C/N)=N\c1ncccn1)N(CC1CC1)C(=O)c1cc(CC2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N6O/c1-15(21(31-14-28)32-23-29-7-2-8-30-23)33(13-17-5-6-17)22(34)19-10-18(9-16-3-4-16)11-20(12-19)24(25,26)27/h2,7-8,10-12,14-17H,3-6,9,13H2,1H3,(H2,28,29,30,31,32)
InChIKeyIUTMFGLDANNZTJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.41
Rot. Bonds8

About N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 156790876) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID156790876
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C(/N=C/N)=N\c1ncccn1)N(CC1CC1)C(=O)c1cc(CC2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N6O/c1-15(21(31-14-28)32-23-29-7-2-8-30-23)33(13-17-5-6-17)22(34)19-10-18(9-16-3-4-16)11-20(12-19)24(25,26)27/h2,7-8,10-12,14-17H,3-6,9,13H2,1H3,(H2,28,29,30,31,32)
InChIKeyIUTMFGLDANNZTJ-UHFFFAOYSA-N
XLogP4.41
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (CID 156790876) is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is CC(C(/N=C/N)=N\c1ncccn1)N(CC1CC1)C(=O)c1cc(CC2CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is IUTMFGLDANNZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-15(21(31-14-28)32-23-29-7-2-8-30-23)33(13-17-5-6-17)22(34)19-10-18(9-16-3-4-16)11-20(12-19)24(25,26)27/h2,7-8,10-12,14-17H,3-6,9,13H2,1H3,(H2,28,29,30,31,32).
What are the key properties of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 472.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 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]-N,3-bis(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156790876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).