tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate

C16H16ClF3N4O2 — CID 57334624

IUPACtert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C16H16ClF3N4O2/c1-15(2,3)26-14(25)23-10-6-4-5-9(7-10)22-12-11(16(18,19)20)8-21-13(17)24-12/h4-8H,1-3H3,(H,23,25)(H,21,22,24)
InChIKeyLEKSPBMQHCLAEB-UHFFFAOYSA-N
MW388.78 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 57334624) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID57334624
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Nametert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C16H16ClF3N4O2/c1-15(2,3)26-14(25)23-10-6-4-5-9(7-10)22-12-11(16(18,19)20)8-21-13(17)24-12/h4-8H,1-3H3,(H,23,25)(H,21,22,24)
InChIKeyLEKSPBMQHCLAEB-UHFFFAOYSA-N
XLogP5.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.78
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate (CID 57334624) is tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is LEKSPBMQHCLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2/c1-15(2,3)26-14(25)23-10-6-4-5-9(7-10)22-12-11(16(18,19)20)8-21-13(17)24-12/h4-8H,1-3H3,(H,23,25)(H,21,22,24).
What are the key properties of tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 388.78 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 57334624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).