N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

C23H25N5O3S — CID 140634333

IUPACN-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1O
InChIInChI=1S/C23H25N5O3S/c1-15-14-24-23(26-17-3-5-18(6-4-17)28-9-11-31-12-10-28)27-22(15)32-19-7-8-20(21(30)13-19)25-16(2)29/h3-8,13-14,30H,9-12H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyIWTYYOBOFFDLAX-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.18
Rot. Bonds6

About N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (PubChem CID 140634333) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
PubChem CID140634333
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1O
InChIInChI=1S/C23H25N5O3S/c1-15-14-24-23(26-17-3-5-18(6-4-17)28-9-11-31-12-10-28)27-22(15)32-19-7-8-20(21(30)13-19)25-16(2)29/h3-8,13-14,30H,9-12H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyIWTYYOBOFFDLAX-UHFFFAOYSA-N
XLogP4.18
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
CID 91392705
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
N-[4-[cyclopentyl(formyl)amino]-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]acetamide
CID 89374545
N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
CID 143728289
4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
CID 143728275
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (CID 140634333) is N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1O.
What is the InChIKey of N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The InChIKey is IWTYYOBOFFDLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-15-14-24-23(26-17-3-5-18(6-4-17)28-9-11-31-12-10-28)27-22(15)32-19-7-8-20(21(30)13-19)25-16(2)29/h3-8,13-14,30H,9-12H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide has a molecular weight of 451.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 140634333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).