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

C23H24N6O2 — CID 144842413

IUPACN-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\CCN(C(=O)C=C)c1ccccc1)c1ncnc(N)c1Nc1ccc(C)c(O)c1
InChIInChI=1S/C23H24N6O2/c1-3-20(31)29(17-7-5-4-6-8-17)12-11-18(24)21-22(23(25)27-14-26-21)28-16-10-9-15(2)19(30)13-16/h3-10,13-14,24,28,30H,1,11-12H2,2H3,(H2,25,26,27)/b24-18+
InChIKeyIVIXYJONMWVBIE-HKOYGPOVSA-N
MW416.49 g/mol
LogP3.79
Rot. Bonds8

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

N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide (PubChem CID 144842413) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide
PubChem CID144842413
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\CCN(C(=O)C=C)c1ccccc1)c1ncnc(N)c1Nc1ccc(C)c(O)c1
InChIInChI=1S/C23H24N6O2/c1-3-20(31)29(17-7-5-4-6-8-17)12-11-18(24)21-22(23(25)27-14-26-21)28-16-10-9-15(2)19(30)13-16/h3-10,13-14,24,28,30H,1,11-12H2,2H3,(H2,25,26,27)/b24-18+
InChIKeyIVIXYJONMWVBIE-HKOYGPOVSA-N
XLogP3.79
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide (CID 144842413) is N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide is [H]/N=C(\CCN(C(=O)C=C)c1ccccc1)c1ncnc(N)c1Nc1ccc(C)c(O)c1.
What is the InChIKey of N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide?
The InChIKey is IVIXYJONMWVBIE-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-3-20(31)29(17-7-5-4-6-8-17)12-11-18(24)21-22(23(25)27-14-26-21)28-16-10-9-15(2)19(30)13-16/h3-10,13-14,24,28,30H,1,11-12H2,2H3,(H2,25,26,27)/b24-18+.
What are the key properties of N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide?
N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide has a molecular weight of 416.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 144842413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).