4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide

C18H21N5O — CID 177055654

IUPAC4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide
SMILESC/N=C(/C=C\N)c1ccc(C(=O)NCc2cc(C)nc(C)n2)cc1
InChIInChI=1S/C18H21N5O/c1-12-10-16(23-13(2)22-12)11-21-18(24)15-6-4-14(5-7-15)17(20-3)8-9-19/h4-10H,11,19H2,1-3H3,(H,21,24)/b9-8-,20-17-
InChIKeyVPJOGKGYBUKVOH-PGYNVTDESA-N
MW323.40 g/mol
LogP1.91
Rot. Bonds5

About 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide

4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide (PubChem CID 177055654) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide
PubChem CID177055654
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide
SMILESC/N=C(/C=C\N)c1ccc(C(=O)NCc2cc(C)nc(C)n2)cc1
InChIInChI=1S/C18H21N5O/c1-12-10-16(23-13(2)22-12)11-21-18(24)15-6-4-14(5-7-15)17(20-3)8-9-19/h4-10H,11,19H2,1-3H3,(H,21,24)/b9-8-,20-17-
InChIKeyVPJOGKGYBUKVOH-PGYNVTDESA-N
XLogP1.91
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 126797768
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 60964745
4-hydroxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 62307538
3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 61138905
4-butoxy-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzamide
CID 91967481
methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
CID 142290980
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998603
3-hydroxy-4-iodo-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 104627777
4-amino-3,5-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 82832714
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 79467462
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122354035
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110

Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide?
The IUPAC name of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide (CID 177055654) is 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide is C/N=C(/C=C\N)c1ccc(C(=O)NCc2cc(C)nc(C)n2)cc1.
What is the InChIKey of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide?
The InChIKey is VPJOGKGYBUKVOH-PGYNVTDESA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-10-16(23-13(2)22-12)11-21-18(24)15-6-4-14(5-7-15)17(20-3)8-9-19/h4-10H,11,19H2,1-3H3,(H,21,24)/b9-8-,20-17-.
What are the key properties of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide?
4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide has a molecular weight of 323.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-[(2,6-dimethylpyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 177055654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).