[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate

C13H10ClF3N4O2 — CID 175488433

IUPAC[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
InChIInChI=1S/C13H10ClF3N4O2/c14-10-9(13(15,16)17)5-19-12(21-10)20-8-3-1-7(2-4-8)6-23-11(18)22/h1-5H,6H2,(H2,18,22)(H,19,20,21)
InChIKeyYGQHDIIPMBQBIB-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.49
Rot. Bonds4

About [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate

[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate (PubChem CID 175488433) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
PubChem CID175488433
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
InChIInChI=1S/C13H10ClF3N4O2/c14-10-9(13(15,16)17)5-19-12(21-10)20-8-3-1-7(2-4-8)6-23-11(18)22/h1-5H,6H2,(H2,18,22)(H,19,20,21)
InChIKeyYGQHDIIPMBQBIB-UHFFFAOYSA-N
XLogP3.49
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium
CID 87326899
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium
CID 87325956
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate
CID 154433575
tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
CID 123891383
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylate
CID 87541779
1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
CID 90911248

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate?
The IUPAC name of [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate (CID 175488433) is [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate.
What is the SMILES notation for [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate?
The canonical SMILES for [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate is NC(=O)OCc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.
What is the InChIKey of [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate?
The InChIKey is YGQHDIIPMBQBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c14-10-9(13(15,16)17)5-19-12(21-10)20-8-3-1-7(2-4-8)6-23-11(18)22/h1-5H,6H2,(H2,18,22)(H,19,20,21).
What are the key properties of [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate?
[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate has a molecular weight of 346.70 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate is sourced from PubChem (CID 175488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).