N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide

C16H14ClN7O — CID 155656933

IUPACN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide
SMILESCC(NC(=O)c1cc(Cl)cc(C#N)c1)C(/N=C/N)=N\c1ncccn1
InChIInChI=1S/C16H14ClN7O/c1-10(14(22-9-19)24-16-20-3-2-4-21-16)23-15(25)12-5-11(8-18)6-13(17)7-12/h2-7,9-10H,1H3,(H,23,25)(H2,19,20,21,22,24)
InChIKeyQHVZASLYJPMGTD-UHFFFAOYSA-N
MW355.79 g/mol
LogP1.84
Rot. Bonds4

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

N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide (PubChem CID 155656933) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide.

Molecular Properties

Compound NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide
PubChem CID155656933
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC NameN-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide
SMILESCC(NC(=O)c1cc(Cl)cc(C#N)c1)C(/N=C/N)=N\c1ncccn1
InChIInChI=1S/C16H14ClN7O/c1-10(14(22-9-19)24-16-20-3-2-4-21-16)23-15(25)12-5-11(8-18)6-13(17)7-12/h2-7,9-10H,1H3,(H,23,25)(H2,19,20,21,22,24)
InChIKeyQHVZASLYJPMGTD-UHFFFAOYSA-N
XLogP1.84
TPSA129.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-cyanobenzamide?
The IUPAC name of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide (CID 155656933) is N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide.
What is the SMILES notation for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide?
The canonical SMILES for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide is CC(NC(=O)c1cc(Cl)cc(C#N)c1)C(/N=C/N)=N\c1ncccn1.
What is the InChIKey of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide?
The InChIKey is QHVZASLYJPMGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c1-10(14(22-9-19)24-16-20-3-2-4-21-16)23-15(25)12-5-11(8-18)6-13(17)7-12/h2-7,9-10H,1H3,(H,23,25)(H2,19,20,21,22,24).
What are the key properties of N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide?
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide has a molecular weight of 355.79 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide is sourced from PubChem (CID 155656933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).