2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile

C18H20N4O3S — CID 141203733

IUPAC2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)CC#N)nc(-c2ccccc2)n1
InChIInChI=1S/C18H20N4O3S/c1-14-12-25-9-8-22(14)17-11-16(13-26(23,24)10-7-19)20-18(21-17)15-5-3-2-4-6-15/h2-6,11,14H,8-10,12-13H2,1H3/t14-/m0/s1
InChIKeyQYSDBQSIGRIQKK-AWEZNQCLSA-N
MW372.45 g/mol
LogP1.81
Rot. Bonds5

About 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile

2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile (PubChem CID 141203733) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
PubChem CID141203733
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)CC#N)nc(-c2ccccc2)n1
InChIInChI=1S/C18H20N4O3S/c1-14-12-25-9-8-22(14)17-11-16(13-26(23,24)10-7-19)20-18(21-17)15-5-3-2-4-6-15/h2-6,11,14H,8-10,12-13H2,1H3/t14-/m0/s1
InChIKeyQYSDBQSIGRIQKK-AWEZNQCLSA-N
XLogP1.81
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
2-[[2-(4-aminophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]ethanol;dichloropalladium;bis(triphenylphosphane)
CID 173103574
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 70843177
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
CID 59477191
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile?
The IUPAC name of 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile (CID 141203733) is 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile?
The canonical SMILES for 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile is C[C@H]1COCCN1c1cc(CS(=O)(=O)CC#N)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile?
The InChIKey is QYSDBQSIGRIQKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-14-12-25-9-8-22(14)17-11-16(13-26(23,24)10-7-19)20-18(21-17)15-5-3-2-4-6-15/h2-6,11,14H,8-10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile?
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile has a molecular weight of 372.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile is sourced from PubChem (CID 141203733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).