tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate

C25H25ClF7N7O4 — CID 159776807

IUPACtert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cncc(F)c2)nc1C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C15H14F4N4O2.C10H11ClF3N3O2/c1-14(2,3)25-13(24)22-10-7-21-12(23-11(10)15(17,18)19)8-4-9(16)6-20-5-8;1-9(2,3)19-8(18)16-5-4-15-7(11)17-6(5)10(12,13)14/h4-7H,1-3H3,(H,22,24);4H,1-3H3,(H,16,18)
InChIKeyNGVQYKILCBIHBG-UHFFFAOYSA-N
MW655.96 g/mol
LogP7.54
Rot. Bonds3

About tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate

tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate (PubChem CID 159776807) has the molecular formula C25H25ClF7N7O4 and a molecular weight of 655.96 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
PubChem CID159776807
Molecular FormulaC25H25ClF7N7O4
Molecular Weight655.96 g/mol
Exact Mass655.15
IUPAC Nametert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cncc(F)c2)nc1C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C15H14F4N4O2.C10H11ClF3N3O2/c1-14(2,3)25-13(24)22-10-7-21-12(23-11(10)15(17,18)19)8-4-9(16)6-20-5-8;1-9(2,3)19-8(18)16-5-4-15-7(11)17-6(5)10(12,13)14/h4-7H,1-3H3,(H,22,24);4H,1-3H3,(H,16,18)
InChIKeyNGVQYKILCBIHBG-UHFFFAOYSA-N
XLogP7.54
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 138502896
N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methylbenzamide
CID 138496142
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413
tert-butyl N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]carbamate
CID 90359788
N-(4,4-difluoropent-1-en-2-yl)-2-(5-methyl-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-amine
CID 138496101
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
N-methyl-2-(5-methyl-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-amine
CID 138499882
tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine
CID 157145685
tert-butyl N-(3-chlorophenyl)-N-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
CID 11191202
3-cyclopentyl-N-[2-(5-methyl-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 142547382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate (CID 159776807) is tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc(-c2cncc(F)c2)nc1C(F)(F)F.CC(C)(C)OC(=O)Nc1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
The InChIKey is NGVQYKILCBIHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4O2.C10H11ClF3N3O2/c1-14(2,3)25-13(24)22-10-7-21-12(23-11(10)15(17,18)19)8-4-9(16)6-20-5-8;1-9(2,3)19-8(18)16-5-4-15-7(11)17-6(5)10(12,13)14/h4-7H,1-3H3,(H,22,24);4H,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate has a molecular weight of 655.96 g/mol, XLogP of 7.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 159776807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).