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

C17H18ClF3N4O2 — CID 174869791

IUPACtert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H18ClF3N4O2/c1-16(2,3)27-15(26)25(10-11-7-5-4-6-8-11)24-14-22-9-12(13(18)23-14)17(19,20)21/h4-9H,10H2,1-3H3,(H,22,23,24)
InChIKeyHSNGFCFAAXTWPC-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.91
Rot. Bonds4

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

tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate (PubChem CID 174869791) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
PubChem CID174869791
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Nametert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H18ClF3N4O2/c1-16(2,3)27-15(26)25(10-11-7-5-4-6-8-11)24-14-22-9-12(13(18)23-14)17(19,20)21/h4-9H,10H2,1-3H3,(H,22,23,24)
InChIKeyHSNGFCFAAXTWPC-UHFFFAOYSA-N
XLogP4.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate (CID 174869791) is tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
The InChIKey is HSNGFCFAAXTWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-16(2,3)27-15(26)25(10-11-7-5-4-6-8-11)24-14-22-9-12(13(18)23-14)17(19,20)21/h4-9H,10H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate has a molecular weight of 402.80 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate is sourced from PubChem (CID 174869791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).