N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate

C11H12ClF3N3O2- — CID 151154584

IUPACN-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)c1nc(Cl)c(C(F)(F)F)c(CNC(=O)[O-])n1
InChIInChI=1S/C11H13ClF3N3O2/c1-10(2,3)8-17-5(4-16-9(19)20)6(7(12)18-8)11(13,14)15/h16H,4H2,1-3H3,(H,19,20)/p-1
InChIKeyMYYITHNFZQOETC-UHFFFAOYSA-M
MW310.68 g/mol
LogP1.88
Rot. Bonds2

About N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate

N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate (PubChem CID 151154584) has the molecular formula C11H12ClF3N3O2- and a molecular weight of 310.68 g/mol. Its IUPAC name is N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate.

Molecular Properties

Compound NameN-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
PubChem CID151154584
Molecular FormulaC11H12ClF3N3O2-
Molecular Weight310.68 g/mol
Exact Mass310.06
IUPAC NameN-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)c1nc(Cl)c(C(F)(F)F)c(CNC(=O)[O-])n1
InChIInChI=1S/C11H13ClF3N3O2/c1-10(2,3)8-17-5(4-16-9(19)20)6(7(12)18-8)11(13,14)15/h16H,4H2,1-3H3,(H,19,20)/p-1
InChIKeyMYYITHNFZQOETC-UHFFFAOYSA-M
XLogP1.88
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The IUPAC name of N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate (CID 151154584) is N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate.
What is the SMILES notation for N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The canonical SMILES for N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate is CC(C)(C)c1nc(Cl)c(C(F)(F)F)c(CNC(=O)[O-])n1.
What is the InChIKey of N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The InChIKey is MYYITHNFZQOETC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-10(2,3)8-17-5(4-16-9(19)20)6(7(12)18-8)11(13,14)15/h16H,4H2,1-3H3,(H,19,20)/p-1.
What are the key properties of N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate has a molecular weight of 310.68 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 151154584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).