4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol

C13H13ClN4O — CID 136831565

IUPAC4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESC/C(=N/Nc1nccnc1Cl)c1ccc(O)c(C)c1
InChIInChI=1S/C13H13ClN4O/c1-8-7-10(3-4-11(8)19)9(2)17-18-13-12(14)15-5-6-16-13/h3-7,19H,1-2H3,(H,16,18)/b17-9-
InChIKeyTWVXFJBZPYPNAJ-MFOYZWKCSA-N
MW276.73 g/mol
LogP2.98
Rot. Bonds3

About 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol

4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol (PubChem CID 136831565) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
PubChem CID136831565
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESC/C(=N/Nc1nccnc1Cl)c1ccc(O)c(C)c1
InChIInChI=1S/C13H13ClN4O/c1-8-7-10(3-4-11(8)19)9(2)17-18-13-12(14)15-5-6-16-13/h3-7,19H,1-2H3,(H,16,18)/b17-9-
InChIKeyTWVXFJBZPYPNAJ-MFOYZWKCSA-N
XLogP2.98
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(4-fluorophenyl)ethylideneamino]pyrazin-2-amine
CID 2842160
4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-methylphenol
CID 136994688
4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
CID 135571802
2,4,6-trichloro-N-[1-(3,4-dichlorophenyl)ethylideneamino]aniline
CID 3972659
4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
CID 3091873
3,5-dichloro-N-[(Z)-1-pyridin-4-ylethylideneamino]pyridin-2-amine
CID 7987811
4-[(Z)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136831564
5-chloro-N-(3-chloropyrazin-2-yl)-2-methylbenzamide
CID 102989278
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
4-[(E)-N-[(6-chloro-4-methylquinolin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135758857
2,4,6-trichloro-N-(1-pyridin-4-ylethylideneamino)aniline
CID 5006880
2,4,6-trichloro-N-[1-(4-chlorophenyl)ethylideneamino]aniline
CID 4291691

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The IUPAC name of 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol (CID 136831565) is 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol.
What is the SMILES notation for 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The canonical SMILES for 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol is C/C(=N/Nc1nccnc1Cl)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The InChIKey is TWVXFJBZPYPNAJ-MFOYZWKCSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-8-7-10(3-4-11(8)19)9(2)17-18-13-12(14)15-5-6-16-13/h3-7,19H,1-2H3,(H,16,18)/b17-9-.
What are the key properties of 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol has a molecular weight of 276.73 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(3-chloropyrazin-2-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol is sourced from PubChem (CID 136831565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).