(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide

C26H30N4O3 — CID 69021708

IUPAC(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide
SMILESCC[C@](C)(O)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C26H30N4O3/c1-3-26(2,32)25(31)28-21-8-6-20(7-9-21)23-12-13-27-24(29-23)18-19-4-10-22(11-5-19)30-14-16-33-17-15-30/h4-13,32H,3,14-18H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyDOZSTLVXIQFDHX-SANMLTNESA-N
MW446.55 g/mol
LogP3.67
Rot. Bonds7

About (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide

(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide (PubChem CID 69021708) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide
PubChem CID69021708
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide
SMILESCC[C@](C)(O)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C26H30N4O3/c1-3-26(2,32)25(31)28-21-8-6-20(7-9-21)23-12-13-27-24(29-23)18-19-4-10-22(11-5-19)30-14-16-33-17-15-30/h4-13,32H,3,14-18H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyDOZSTLVXIQFDHX-SANMLTNESA-N
XLogP3.67
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
4-(4-aminophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;tert-butyl N-[(2S)-1-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 159943614
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
ethyl 4-[2-[(6-morpholin-4-yl-3-pyridinyl)methyl]pyrimidin-4-yl]benzoate
CID 158655887
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
(2S)-2-methyl-N-(4-morpholin-4-ylphenyl)-2-(2-oxoazetidin-1-yl)butanamide
CID 1493880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide?
The IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide (CID 69021708) is (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide is CC[C@](C)(O)C(=O)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide?
The InChIKey is DOZSTLVXIQFDHX-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-26(2,32)25(31)28-21-8-6-20(7-9-21)23-12-13-27-24(29-23)18-19-4-10-22(11-5-19)30-14-16-33-17-15-30/h4-13,32H,3,14-18H2,1-2H3,(H,28,31)/t26-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide?
(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide has a molecular weight of 446.55 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide is sourced from PubChem (CID 69021708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).