methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C11H12ClF3N4O2 — CID 106768257

IUPACmethyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12ClF3N4O2/c1-21-10(20)16-6-2-3-19(5-6)8-4-7(12)17-9(18-8)11(13,14)15/h4,6H,2-3,5H2,1H3,(H,16,20)
InChIKeyKVHNAGLSKDMDQU-UHFFFAOYSA-N
MW324.69 g/mol
LogP2.08
Rot. Bonds2

About methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 106768257) has the molecular formula C11H12ClF3N4O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID106768257
Molecular FormulaC11H12ClF3N4O2
Molecular Weight324.69 g/mol
Exact Mass324.06
IUPAC Namemethyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12ClF3N4O2/c1-21-10(20)16-6-2-3-19(5-6)8-4-7(12)17-9(18-8)11(13,14)15/h4,6H,2-3,5H2,1H3,(H,16,20)
InChIKeyKVHNAGLSKDMDQU-UHFFFAOYSA-N
XLogP2.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 106768259
methyl N-[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 102719156
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
N-[1-(2,6-dichloropyrimidin-4-yl)pyrrolidin-3-yl]propanamide
CID 138005845
methyl N-[1-(6-amino-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113402668
N-[1-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402560
methyl N-[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 137009937
[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 106767232
N-[1-(2,6-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-2-ethylbutanamide
CID 167742842
4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106767317
methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113413422

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 106768257) is methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(c2cc(Cl)nc(C(F)(F)F)n2)C1.
What is the InChIKey of methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KVHNAGLSKDMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O2/c1-21-10(20)16-6-2-3-19(5-6)8-4-7(12)17-9(18-8)11(13,14)15/h4,6H,2-3,5H2,1H3,(H,16,20).
What are the key properties of methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 324.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 106768257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).