[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid

C11H13ClF3N3O2 — CID 151154585

IUPAC[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid
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)
InChIKeyMYYITHNFZQOETC-UHFFFAOYSA-N
MW311.69 g/mol
LogP3.21
Rot. Bonds2

About [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid

[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid (PubChem CID 151154585) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid
PubChem CID151154585
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid
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)
InChIKeyMYYITHNFZQOETC-UHFFFAOYSA-N
XLogP3.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid?
The IUPAC name of [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid (CID 151154585) is [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid?
The canonical SMILES for [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid is CC(C)(C)c1nc(Cl)c(C(F)(F)F)c(CNC(=O)O)n1.
What is the InChIKey of [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid?
The InChIKey is MYYITHNFZQOETC-UHFFFAOYSA-N. 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).
What are the key properties of [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid?
[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid has a molecular weight of 311.69 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 151154585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).