4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen

C23H33N5O2S — CID 143728275

IUPAC4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
SMILESCC.COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(N)cc1.[H][H].[H][H]
InChIInChI=1S/C21H23N5O2S.C2H6.2H2/c1-27-19-14-23-21(25-20(19)29-18-8-2-15(22)3-9-18)24-16-4-6-17(7-5-16)26-10-12-28-13-11-26;1-2;;/h2-9,14H,10-13,22H2,1H3,(H,23,24,25);1-2H3;2*1H
InChIKeyOJZORGLLYQMVGS-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.32
Rot. Bonds6

About 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen

4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen (PubChem CID 143728275) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
PubChem CID143728275
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
SMILESCC.COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(N)cc1.[H][H].[H][H]
InChIInChI=1S/C21H23N5O2S.C2H6.2H2/c1-27-19-14-23-21(25-20(19)29-18-8-2-15(22)3-9-18)24-16-4-6-17(7-5-16)26-10-12-28-13-11-26;1-2;;/h2-9,14H,10-13,22H2,1H3,(H,23,24,25);1-2H3;2*1H
InChIKeyOJZORGLLYQMVGS-UHFFFAOYSA-N
XLogP5.32
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
CID 143728289
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]pyrrole-2,5-diol
CID 91392705
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
4-[[4-(aminomethyl)cyclohexyl]methoxy]-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385710
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen (CID 143728275) is 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen is CC.COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(N)cc1.[H][H].[H][H].
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen?
The InChIKey is OJZORGLLYQMVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S.C2H6.2H2/c1-27-19-14-23-21(25-20(19)29-18-8-2-15(22)3-9-18)24-16-4-6-17(7-5-16)26-10-12-28-13-11-26;1-2;;/h2-9,14H,10-13,22H2,1H3,(H,23,24,25);1-2H3;2*1H.
What are the key properties of 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen?
4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen has a molecular weight of 443.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen is sourced from PubChem (CID 143728275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).