N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide

C19H20F3N7OS — CID 139480538

IUPACN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCC(C(/N=C/N)=N\c1ncccn1)N(CC1CC1)C(=O)c1cncc(SC(F)(F)F)c1
InChIInChI=1S/C19H20F3N7OS/c1-12(16(27-11-23)28-18-25-5-2-6-26-18)29(10-13-3-4-13)17(30)14-7-15(9-24-8-14)31-19(20,21)22/h2,5-9,11-13H,3-4,10H2,1H3,(H2,23,25,26,27,28)
InChIKeyXBDXJAJDFLSDTA-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.44
Rot. Bonds7

About N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide

N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 139480538) has the molecular formula C19H20F3N7OS and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID139480538
Molecular FormulaC19H20F3N7OS
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCC(C(/N=C/N)=N\c1ncccn1)N(CC1CC1)C(=O)c1cncc(SC(F)(F)F)c1
InChIInChI=1S/C19H20F3N7OS/c1-12(16(27-11-23)28-18-25-5-2-6-26-18)29(10-13-3-4-13)17(30)14-7-15(9-24-8-14)31-19(20,21)22/h2,5-9,11-13H,3-4,10H2,1H3,(H2,23,25,26,27,28)
InChIKeyXBDXJAJDFLSDTA-UHFFFAOYSA-N
XLogP3.44
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide (CID 139480538) is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide is CC(C(/N=C/N)=N\c1ncccn1)N(CC1CC1)C(=O)c1cncc(SC(F)(F)F)c1.
What is the InChIKey of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is XBDXJAJDFLSDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7OS/c1-12(16(27-11-23)28-18-25-5-2-6-26-18)29(10-13-3-4-13)17(30)14-7-15(9-24-8-14)31-19(20,21)22/h2,5-9,11-13H,3-4,10H2,1H3,(H2,23,25,26,27,28).
What are the key properties of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-N-(cyclopropylmethyl)-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 139480538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).