N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide

C25H25BrN4O2S — CID 158947172

IUPACN-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(Sc2nc(Cc3ccc(N4CCOCC4)cc3)ncc2Br)cc1
InChIInChI=1S/C25H25BrN4O2S/c1-3-24(31)29(2)19-8-10-21(11-9-19)33-25-22(26)17-27-23(28-25)16-18-4-6-20(7-5-18)30-12-14-32-15-13-30/h3-11,17H,1,12-16H2,2H3
InChIKeyJKYTWPDXEFYNKT-UHFFFAOYSA-N
MW525.47 g/mol
LogP4.97
Rot. Bonds7

About N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide

N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide (PubChem CID 158947172) has the molecular formula C25H25BrN4O2S and a molecular weight of 525.47 g/mol. Its IUPAC name is N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide
PubChem CID158947172
Molecular FormulaC25H25BrN4O2S
Molecular Weight525.47 g/mol
Exact Mass524.09
IUPAC NameN-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(Sc2nc(Cc3ccc(N4CCOCC4)cc3)ncc2Br)cc1
InChIInChI=1S/C25H25BrN4O2S/c1-3-24(31)29(2)19-8-10-21(11-9-19)33-25-22(26)17-27-23(28-25)16-18-4-6-20(7-5-18)30-12-14-32-15-13-30/h3-11,17H,1,12-16H2,2H3
InChIKeyJKYTWPDXEFYNKT-UHFFFAOYSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 161009849
3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
CID 158520670
(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
CID 160817173
4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
CID 158128104
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
CID 161282710
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
4-(4-prop-2-enylphenyl)morpholine
CID 70631563

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide (CID 158947172) is N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(Sc2nc(Cc3ccc(N4CCOCC4)cc3)ncc2Br)cc1.
What is the InChIKey of N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide?
The InChIKey is JKYTWPDXEFYNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O2S/c1-3-24(31)29(2)19-8-10-21(11-9-19)33-25-22(26)17-27-23(28-25)16-18-4-6-20(7-5-18)30-12-14-32-15-13-30/h3-11,17H,1,12-16H2,2H3.
What are the key properties of N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide?
N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide has a molecular weight of 525.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 158947172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).