3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline

C23H26N4OS — CID 158520670

IUPAC3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
SMILESCc1cc(N)ccc1Sc1nc(Cc2ccc(N3CCOCC3)cc2)ncc1C
InChIInChI=1S/C23H26N4OS/c1-16-13-19(24)5-8-21(16)29-23-17(2)15-25-22(26-23)14-18-3-6-20(7-4-18)27-9-11-28-12-10-27/h3-8,13,15H,9-12,14,24H2,1-2H3
InChIKeyHMEIGPSWOBZUNQ-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.25
Rot. Bonds5

About 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline

3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline (PubChem CID 158520670) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline.

Molecular Properties

Compound Name3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
PubChem CID158520670
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
SMILESCc1cc(N)ccc1Sc1nc(Cc2ccc(N3CCOCC3)cc2)ncc1C
InChIInChI=1S/C23H26N4OS/c1-16-13-19(24)5-8-21(16)29-23-17(2)15-25-22(26-23)14-18-3-6-20(7-4-18)27-9-11-28-12-10-27/h3-8,13,15H,9-12,14,24H2,1-2H3
InChIKeyHMEIGPSWOBZUNQ-UHFFFAOYSA-N
XLogP4.25
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]aniline
CID 58228898
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
methane;4-methyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 159848365
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 159521106
N-[4-[5-bromo-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-N-methylprop-2-enamide
CID 158947172
3-methyl-4-morpholin-4-ylaniline
CID 10607787
4-(4-benzylphenyl)morpholine
CID 11514364
2-(4-morpholin-4-ylphenyl)ethanamine
CID 23009596
5-[(4-methyl-2-morpholin-4-ylquinolin-7-yl)methyl]pyrimidine-2,4-diamine
CID 14570320
4-(4-ethylphenyl)morpholine
CID 20576442
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
CID 158128104

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline?
The IUPAC name of 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline (CID 158520670) is 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline.
What is the SMILES notation for 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline?
The canonical SMILES for 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline is Cc1cc(N)ccc1Sc1nc(Cc2ccc(N3CCOCC3)cc2)ncc1C.
What is the InChIKey of 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline?
The InChIKey is HMEIGPSWOBZUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-13-19(24)5-8-21(16)29-23-17(2)15-25-22(26-23)14-18-3-6-20(7-4-18)27-9-11-28-12-10-27/h3-8,13,15H,9-12,14,24H2,1-2H3.
What are the key properties of 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline?
3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline has a molecular weight of 406.56 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline is sourced from PubChem (CID 158520670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).