5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H22Br2F6N6O4 — CID 159028392

IUPAC5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c(C(F)(F)F)n1.Nc1ncc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C15H19BrF3N3O4.C5H3BrF3N3/c1-13(2,3)25-11(23)22(12(24)26-14(4,5)6)10-20-7-8(16)9(21-10)15(17,18)19;6-2-1-11-4(10)12-3(2)5(7,8)9/h7H,1-6H3;1H,(H2,10,11,12)
InChIKeyJUOIZFPHCKHHMS-UHFFFAOYSA-N
MW684.23 g/mol
LogP6.77
Rot. Bonds1

About 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 159028392) has the molecular formula C20H22Br2F6N6O4 and a molecular weight of 684.23 g/mol. Its IUPAC name is 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Name5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID159028392
Molecular FormulaC20H22Br2F6N6O4
Molecular Weight684.23 g/mol
Exact Mass682.00
IUPAC Name5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c(C(F)(F)F)n1.Nc1ncc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C15H19BrF3N3O4.C5H3BrF3N3/c1-13(2,3)25-11(23)22(12(24)26-14(4,5)6)10-20-7-8(16)9(21-10)15(17,18)19;6-2-1-11-4(10)12-3(2)5(7,8)9/h7H,1-6H3;1H,(H2,10,11,12)
InChIKeyJUOIZFPHCKHHMS-UHFFFAOYSA-N
XLogP6.77
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.23
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168966626
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
5-bromo-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine
CID 121232220
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 138755814
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 71463633
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163250241
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 159028392) is 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c(C(F)(F)F)n1.Nc1ncc(Br)c(C(F)(F)F)n1.
What is the InChIKey of 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JUOIZFPHCKHHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N3O4.C5H3BrF3N3/c1-13(2,3)25-11(23)22(12(24)26-14(4,5)6)10-20-7-8(16)9(21-10)15(17,18)19;6-2-1-11-4(10)12-3(2)5(7,8)9/h7H,1-6H3;1H,(H2,10,11,12).
What are the key properties of 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 684.23 g/mol, XLogP of 6.77, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(trifluoromethyl)pyrimidin-2-amine;tert-butyl N-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 159028392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).