1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol

C22H24N4O3S2 — CID 70963364

IUPAC1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol
SMILESO=S(=O)(c1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1)N1CCSCC1
InChIInChI=1S/C22H24N4O3S2/c27-21(18-4-2-1-3-5-18)15-23-22-14-20(24-16-25-22)17-6-8-19(9-7-17)31(28,29)26-10-12-30-13-11-26/h1-9,14,16,21,27H,10-13,15H2,(H,23,24,25)
InChIKeyRTLDGQUCSMBPBG-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.03
Rot. Bonds7

About 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol

1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol (PubChem CID 70963364) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol
PubChem CID70963364
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol
SMILESO=S(=O)(c1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1)N1CCSCC1
InChIInChI=1S/C22H24N4O3S2/c27-21(18-4-2-1-3-5-18)15-23-22-14-20(24-16-25-22)17-6-8-19(9-7-17)31(28,29)26-10-12-30-13-11-26/h1-9,14,16,21,27H,10-13,15H2,(H,23,24,25)
InChIKeyRTLDGQUCSMBPBG-UHFFFAOYSA-N
XLogP3.03
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[[(2S)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzenesulfonamide
CID 68992001
6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 108775001
2-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963300
1-phenyl-2-[[6-(4-propan-2-ylsulfanylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963319
5-[6-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 70963258
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963269
2-[[6-(ethylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80779514
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963321
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 143851562

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol (CID 70963364) is 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol is O=S(=O)(c1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1)N1CCSCC1.
What is the InChIKey of 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol?
The InChIKey is RTLDGQUCSMBPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c27-21(18-4-2-1-3-5-18)15-23-22-14-20(24-16-25-22)17-6-8-19(9-7-17)31(28,29)26-10-12-30-13-11-26/h1-9,14,16,21,27H,10-13,15H2,(H,23,24,25).
What are the key properties of 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol?
1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol has a molecular weight of 456.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 70963364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).