N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide

C15H14BrClN6O — CID 155656938

IUPACN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide
SMILESCC(NC(=O)c1cc(Cl)cc(Br)c1)C(/N=C/N)=N\c1ncccn1
InChIInChI=1S/C15H14BrClN6O/c1-9(13(21-8-18)23-15-19-3-2-4-20-15)22-14(24)10-5-11(16)7-12(17)6-10/h2-9H,1H3,(H,22,24)(H2,18,19,20,21,23)
InChIKeyKTLXAKNBBUONSB-UHFFFAOYSA-N
MW409.68 g/mol
LogP2.73
Rot. Bonds4

About N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide

N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide (PubChem CID 155656938) has the molecular formula C15H14BrClN6O and a molecular weight of 409.68 g/mol. Its IUPAC name is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide.

Molecular Properties

Compound NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide
PubChem CID155656938
Molecular FormulaC15H14BrClN6O
Molecular Weight409.68 g/mol
Exact Mass408.01
IUPAC NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide
SMILESCC(NC(=O)c1cc(Cl)cc(Br)c1)C(/N=C/N)=N\c1ncccn1
InChIInChI=1S/C15H14BrClN6O/c1-9(13(21-8-18)23-15-19-3-2-4-20-15)22-14(24)10-5-11(16)7-12(17)6-10/h2-9H,1H3,(H,22,24)(H2,18,19,20,21,23)
InChIKeyKTLXAKNBBUONSB-UHFFFAOYSA-N
XLogP2.73
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide?
The IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide (CID 155656938) is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide.
What is the SMILES notation for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide?
The canonical SMILES for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide is CC(NC(=O)c1cc(Cl)cc(Br)c1)C(/N=C/N)=N\c1ncccn1.
What is the InChIKey of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide?
The InChIKey is KTLXAKNBBUONSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN6O/c1-9(13(21-8-18)23-15-19-3-2-4-20-15)22-14(24)10-5-11(16)7-12(17)6-10/h2-9H,1H3,(H,22,24)(H2,18,19,20,21,23).
What are the key properties of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide?
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-bromo-5-chlorobenzamide has a molecular weight of 409.68 g/mol, XLogP of 2.73, 4 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-bromo-5-chlorobenzamide is sourced from PubChem (CID 155656938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).