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

C23H24N6O3 — CID 144842526

IUPACN-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(O)c(OC)c1)c1c(N)ncnc1NCCN(C(=O)C=C)c1ccccc1
InChIInChI=1S/C23H24N6O3/c1-3-19(31)29(16-7-5-4-6-8-16)12-11-26-23-20(22(25)27-14-28-23)21(24)15-9-10-17(30)18(13-15)32-2/h3-10,13-14,24,30H,1,11-12H2,2H3,(H3,25,26,27,28)/b24-21+
InChIKeyAXVNBXSXWOFCNP-DARPEHSRSA-N
MW432.48 g/mol
LogP2.82
Rot. Bonds9

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

N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide (PubChem CID 144842526) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
PubChem CID144842526
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(O)c(OC)c1)c1c(N)ncnc1NCCN(C(=O)C=C)c1ccccc1
InChIInChI=1S/C23H24N6O3/c1-3-19(31)29(16-7-5-4-6-8-16)12-11-26-23-20(22(25)27-14-28-23)21(24)15-9-10-17(30)18(13-15)32-2/h3-10,13-14,24,30H,1,11-12H2,2H3,(H3,25,26,27,28)/b24-21+
InChIKeyAXVNBXSXWOFCNP-DARPEHSRSA-N
XLogP2.82
TPSA137.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842495
4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
CID 144842458
N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 144842510
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-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
CID 144842470
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
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-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide
CID 144842413
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-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 167125698

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide (CID 144842526) is N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide is [H]/N=C(\c1ccc(O)c(OC)c1)c1c(N)ncnc1NCCN(C(=O)C=C)c1ccccc1.
What is the InChIKey of N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
The InChIKey is AXVNBXSXWOFCNP-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-3-19(31)29(16-7-5-4-6-8-16)12-11-26-23-20(22(25)27-14-28-23)21(24)15-9-10-17(30)18(13-15)32-2/h3-10,13-14,24,30H,1,11-12H2,2H3,(H3,25,26,27,28)/b24-21+.
What are the key properties of N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide has a molecular weight of 432.48 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 144842526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).