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

C22H22N6O2 — CID 144842495

IUPACN-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(O)cc1)c1c(N)ncnc1NCCN(C(=O)C=C)c1ccccc1
InChIInChI=1S/C22H22N6O2/c1-2-18(30)28(16-6-4-3-5-7-16)13-12-25-22-19(21(24)26-14-27-22)20(23)15-8-10-17(29)11-9-15/h2-11,14,23,29H,1,12-13H2,(H3,24,25,26,27)/b23-20+
InChIKeyWUDWHCIEHXSLPM-BSYVCWPDSA-N
MW402.46 g/mol
LogP2.81
Rot. Bonds8

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

N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide (PubChem CID 144842495) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
PubChem CID144842495
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(O)cc1)c1c(N)ncnc1NCCN(C(=O)C=C)c1ccccc1
InChIInChI=1S/C22H22N6O2/c1-2-18(30)28(16-6-4-3-5-7-16)13-12-25-22-19(21(24)26-14-27-22)20(23)15-8-10-17(29)11-9-15/h2-11,14,23,29H,1,12-13H2,(H3,24,25,26,27)/b23-20+
InChIKeyWUDWHCIEHXSLPM-BSYVCWPDSA-N
XLogP2.81
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
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-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
CID 144842458
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide
CID 144842413
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 90810627
1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 167125698
3-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]phenol
CID 148645761
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide (CID 144842495) is N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide is [H]/N=C(\c1ccc(O)cc1)c1c(N)ncnc1NCCN(C(=O)C=C)c1ccccc1.
What is the InChIKey of N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
The InChIKey is WUDWHCIEHXSLPM-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-18(30)28(16-6-4-3-5-7-16)13-12-25-22-19(21(24)26-14-27-22)20(23)15-8-10-17(29)11-9-15/h2-11,14,23,29H,1,12-13H2,(H3,24,25,26,27)/b23-20+.
What are the key properties of N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide?
N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide has a molecular weight of 402.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 144842495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).