[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid

C21H26N4O5S — CID 68955694

IUPAC[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)O)cc2)n1
InChIInChI=1S/C21H26N4O5S/c1-3-16-13-30-11-10-25(16)18-12-17(21(8-9-21)31(2,28)29)23-19(24-18)14-4-6-15(7-5-14)22-20(26)27/h4-7,12,16,22H,3,8-11,13H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyUNUXZJJTRRRBLD-INIZCTEOSA-N
MW446.53 g/mol
LogP2.88
Rot. Bonds6

About [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid

[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid (PubChem CID 68955694) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
PubChem CID68955694
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)O)cc2)n1
InChIInChI=1S/C21H26N4O5S/c1-3-16-13-30-11-10-25(16)18-12-17(21(8-9-21)31(2,28)29)23-19(24-18)14-4-6-15(7-5-14)22-20(26)27/h4-7,12,16,22H,3,8-11,13H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyUNUXZJJTRRRBLD-INIZCTEOSA-N
XLogP2.88
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxypropan-2-yl)urea
CID 68844534
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68955763
[4-[4-[1-(2-chloro-4-cyanophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68953365
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-propylurea
CID 68843193
3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide
CID 68952978
1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596418
1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 69081530

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid?
The IUPAC name of [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid (CID 68955694) is [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid is CC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)O)cc2)n1.
What is the InChIKey of [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid?
The InChIKey is UNUXZJJTRRRBLD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-3-16-13-30-11-10-25(16)18-12-17(21(8-9-21)31(2,28)29)23-19(24-18)14-4-6-15(7-5-14)22-20(26)27/h4-7,12,16,22H,3,8-11,13H2,1-2H3,(H,26,27)/t16-/m0/s1.
What are the key properties of [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid?
[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid has a molecular weight of 446.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 68955694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).