N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide

C25H28N4O5S — CID 145160214

IUPACN-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide
SMILESCOc1ccc(Oc2cc(N(C)CCOc3ccc(CC(SC)C(=O)NC=O)cc3)ncn2)cc1
InChIInChI=1S/C25H28N4O5S/c1-29(23-15-24(27-16-26-23)34-21-10-8-19(32-2)9-11-21)12-13-33-20-6-4-18(5-7-20)14-22(35-3)25(31)28-17-30/h4-11,15-17,22H,12-14H2,1-3H3,(H,28,30,31)
InChIKeyGNZAAPHNBNRURM-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.34
Rot. Bonds13

About N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide

N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide (PubChem CID 145160214) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide
PubChem CID145160214
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide
SMILESCOc1ccc(Oc2cc(N(C)CCOc3ccc(CC(SC)C(=O)NC=O)cc3)ncn2)cc1
InChIInChI=1S/C25H28N4O5S/c1-29(23-15-24(27-16-26-23)34-21-10-8-19(32-2)9-11-21)12-13-33-20-6-4-18(5-7-20)14-22(35-3)25(31)28-17-30/h4-11,15-17,22H,12-14H2,1-3H3,(H,28,30,31)
InChIKeyGNZAAPHNBNRURM-UHFFFAOYSA-N
XLogP3.34
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde
CID 11588313
benzyl (5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-5-carboxylate
CID 134485987
3-[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide
CID 146204735
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499
5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 163469821
(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10311204
2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethanol
CID 11658810
5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90994218
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-(prop-2-ynylamino)acetamide
CID 112722313
N-formyl-3-[4-[[1-methyl-6-(2-piperidin-1-ylphenoxy)benzimidazol-2-yl]methoxy]phenyl]-2-methylsulfanylpropanamide
CID 144678855

Frequently Asked Questions

What is the IUPAC name of N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide?
The IUPAC name of N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide (CID 145160214) is N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide?
The canonical SMILES for N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide is COc1ccc(Oc2cc(N(C)CCOc3ccc(CC(SC)C(=O)NC=O)cc3)ncn2)cc1.
What is the InChIKey of N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide?
The InChIKey is GNZAAPHNBNRURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-29(23-15-24(27-16-26-23)34-21-10-8-19(32-2)9-11-21)12-13-33-20-6-4-18(5-7-20)14-22(35-3)25(31)28-17-30/h4-11,15-17,22H,12-14H2,1-3H3,(H,28,30,31).
What are the key properties of N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide?
N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide has a molecular weight of 496.59 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-3-[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 145160214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).