phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate

C24H25ClN4O5S — CID 24802840

IUPACphenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Oc3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C24H25ClN4O5S/c1-16-14-33-11-10-29(16)22-13-18(15-35(2,31)32)26-23(28-22)17-8-9-21(20(25)12-17)27-24(30)34-19-6-4-3-5-7-19/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyHTGFYROJQQZXAF-INIZCTEOSA-N
MW517.01 g/mol
LogP4.18
Rot. Bonds6

About phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate

phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate (PubChem CID 24802840) has the molecular formula C24H25ClN4O5S and a molecular weight of 517.01 g/mol. Its IUPAC name is phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
PubChem CID24802840
Molecular FormulaC24H25ClN4O5S
Molecular Weight517.01 g/mol
Exact Mass516.12
IUPAC Namephenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Oc3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C24H25ClN4O5S/c1-16-14-33-11-10-29(16)22-13-18(15-35(2,31)32)26-23(28-22)17-8-9-21(20(25)12-17)27-24(30)34-19-6-4-3-5-7-19/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyHTGFYROJQQZXAF-INIZCTEOSA-N
XLogP4.18
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
1-[2-fluoro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24804495
1-ethyl-3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427636
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indol-3-amine
CID 70273310

Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate (CID 24802840) is phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Oc3ccccc3)c(Cl)c2)n1.
What is the InChIKey of phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is HTGFYROJQQZXAF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN4O5S/c1-16-14-33-11-10-29(16)22-13-18(15-35(2,31)32)26-23(28-22)17-8-9-21(20(25)12-17)27-24(30)34-19-6-4-3-5-7-19/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate?
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 517.01 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 24802840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).