N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C25H26N4O3S — CID 161009849

IUPACN-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIInChI=1S/C25H26N4O3S/c1-3-24(30)27-21-9-8-20(17-22(21)31-2)33-25-10-11-26-23(28-25)16-18-4-6-19(7-5-18)29-12-14-32-15-13-29/h3-11,17H,1,12-16H2,2H3,(H,27,30)
InChIKeyTWZIHWSXVRVENZ-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.19
Rot. Bonds8

About N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 161009849) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID161009849
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIInChI=1S/C25H26N4O3S/c1-3-24(30)27-21-9-8-20(17-22(21)31-2)33-25-10-11-26-23(28-25)16-18-4-6-19(7-5-18)29-12-14-32-15-13-29/h3-11,17H,1,12-16H2,2H3,(H,27,30)
InChIKeyTWZIHWSXVRVENZ-UHFFFAOYSA-N
XLogP4.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
CID 161282710
(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
CID 160817173
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 157339308
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
CID 158128104
1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea
CID 58228944
N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90330964
N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide
CID 158947172
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 161009849) is N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1OC.
What is the InChIKey of N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is TWZIHWSXVRVENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-24(30)27-21-9-8-20(17-22(21)31-2)33-25-10-11-26-23(28-25)16-18-4-6-19(7-5-18)29-12-14-32-15-13-29/h3-11,17H,1,12-16H2,2H3,(H,27,30).
What are the key properties of N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 462.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 161009849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).