tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate

C17H18ClF3N4O2 — CID 151423485

IUPACtert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O2/c1-16(2,3)27-15(26)25-23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13/h4-8,23H,9H2,1-3H3,(H,25,26)
InChIKeyPBAPYICDSQKWHU-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate (PubChem CID 151423485) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate
PubChem CID151423485
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O2/c1-16(2,3)27-15(26)25-23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13/h4-8,23H,9H2,1-3H3,(H,25,26)
InChIKeyPBAPYICDSQKWHU-UHFFFAOYSA-N
XLogP4.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
CID 18516966
tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 70316083
(3-{[3-(2-Chloro-5-fluoro-pyrimidin-4-yl)-benzyl]-ethyl-amino}-propyl)-carbamic acid tert-butyl ester
CID 86603289
4-[5-(2-Chloro-pyrimidin-4-yl)-2-fluoro-benzylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 86603293
tert-butyl N-[(E)-[(2-fluoro-4-methylphenyl)-pyrimidin-2-ylmethylidene]amino]carbamate
CID 89245882
tert-butyl N-[(Z)-[(2-fluoro-4-methylphenyl)-pyrimidin-5-ylmethylidene]amino]carbamate
CID 89245911
Tert-butyl 4-[[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 117927817
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139140
N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139264
Tert-butyl (4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylbenzyl)carbamate
CID 118139670
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139705
3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate (CID 151423485) is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate is CC(C)(C)OC(=O)NNCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate?
The InChIKey is PBAPYICDSQKWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-16(2,3)27-15(26)25-23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13/h4-8,23H,9H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate?
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate has a molecular weight of 402.80 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate is sourced from PubChem (CID 151423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).