N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide

C24H24N4O3S — CID 161282710

IUPACN-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
SMILESCC(=O)C(=O)Nc1cccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C24H24N4O3S/c1-17(29)24(30)26-19-3-2-4-21(16-19)32-23-9-10-25-22(27-23)15-18-5-7-20(8-6-18)28-11-13-31-14-12-28/h2-10,16H,11-15H2,1H3,(H,26,30)
InChIKeyVFHMRUYTGNJOCN-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.58
Rot. Bonds7

About N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide

N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide (PubChem CID 161282710) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
PubChem CID161282710
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
SMILESCC(=O)C(=O)Nc1cccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C24H24N4O3S/c1-17(29)24(30)26-19-3-2-4-21(16-19)32-23-9-10-25-22(27-23)15-18-5-7-20(8-6-18)28-11-13-31-14-12-28/h2-10,16H,11-15H2,1H3,(H,26,30)
InChIKeyVFHMRUYTGNJOCN-UHFFFAOYSA-N
XLogP3.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.58
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(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-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 161009849
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
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
CID 59491805
N-(3-acetylphenyl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 109206676
(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide
CID 69021708
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
CID 59491569
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
N'-(3-methoxyphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]oxamide
CID 16892181

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide?
The IUPAC name of N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide (CID 161282710) is N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide.
What is the SMILES notation for N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide?
The canonical SMILES for N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide is CC(=O)C(=O)Nc1cccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide?
The InChIKey is VFHMRUYTGNJOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17(29)24(30)26-19-3-2-4-21(16-19)32-23-9-10-25-22(27-23)15-18-5-7-20(8-6-18)28-11-13-31-14-12-28/h2-10,16H,11-15H2,1H3,(H,26,30).
What are the key properties of N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide?
N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide has a molecular weight of 448.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide is sourced from PubChem (CID 161282710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).