tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate

C16H20N4O4S — CID 150214070

IUPACtert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ccnc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-12-7-5-6-11(10-12)18-13-8-9-17-14(20-13)25(4,22)23/h5-10H,1-4H3,(H,19,21)(H,17,18,20)
InChIKeyFSCGROFFNAKZOY-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate

tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate (PubChem CID 150214070) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate
PubChem CID150214070
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Nametert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2ccnc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-12-7-5-6-11(10-12)18-13-8-9-17-14(20-13)25(4,22)23/h5-10H,1-4H3,(H,19,21)(H,17,18,20)
InChIKeyFSCGROFFNAKZOY-UHFFFAOYSA-N
XLogP2.97
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate (CID 150214070) is tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2ccnc(S(C)(=O)=O)n2)c1.
What is the InChIKey of tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate?
The InChIKey is FSCGROFFNAKZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-12-7-5-6-11(10-12)18-13-8-9-17-14(20-13)25(4,22)23/h5-10H,1-4H3,(H,19,21)(H,17,18,20).
What are the key properties of tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate?
tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate has a molecular weight of 364.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylsulfonylpyrimidin-4-yl)amino]phenyl]carbamate is sourced from PubChem (CID 150214070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).