N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide

C24H23N7O3 — CID 144842510

IUPACN-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(OC)c(O)c1)c1c(N)ncnc1NCCN(C(=O)C(=C)C#N)c1ccccc1
InChIInChI=1S/C24H23N7O3/c1-15(13-25)24(33)31(17-6-4-3-5-7-17)11-10-28-23-20(22(27)29-14-30-23)21(26)16-8-9-19(34-2)18(32)12-16/h3-9,12,14,26,32H,1,10-11H2,2H3,(H3,27,28,29,30)/b26-21+
InChIKeyNLNKCYOWGZOMJA-YYADALCUSA-N
MW457.49 g/mol
LogP2.71
Rot. Bonds9

About N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide

N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 144842510) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID144842510
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC NameN-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(OC)c(O)c1)c1c(N)ncnc1NCCN(C(=O)C(=C)C#N)c1ccccc1
InChIInChI=1S/C24H23N7O3/c1-15(13-25)24(33)31(17-6-4-3-5-7-17)11-10-28-23-20(22(27)29-14-30-23)21(26)16-8-9-19(34-2)18(32)12-16/h3-9,12,14,26,32H,1,10-11H2,2H3,(H3,27,28,29,30)/b26-21+
InChIKeyNLNKCYOWGZOMJA-YYADALCUSA-N
XLogP2.71
TPSA161.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
CID 144842470
N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide
CID 144842445
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 137091388
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
CID 166988487
5-[4-(3,4-dimethoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184743
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 170107372
5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 90810627

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide (CID 144842510) is N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide is [H]/N=C(\c1ccc(OC)c(O)c1)c1c(N)ncnc1NCCN(C(=O)C(=C)C#N)c1ccccc1.
What is the InChIKey of N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is NLNKCYOWGZOMJA-YYADALCUSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-15(13-25)24(33)31(17-6-4-3-5-7-17)11-10-28-23-20(22(27)29-14-30-23)21(26)16-8-9-19(34-2)18(32)12-16/h3-9,12,14,26,32H,1,10-11H2,2H3,(H3,27,28,29,30)/b26-21+.
What are the key properties of N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide?
N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 457.49 g/mol, XLogP of 2.71, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 144842510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).