6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

C14H20ClF3N4 — CID 133371426

IUPAC6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCCc1c(Cl)nc(C)nc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H20ClF3N4/c1-3-11-12(15)20-9(2)21-13(11)19-6-10-4-5-22(7-10)8-14(16,17)18/h10H,3-8H2,1-2H3,(H,19,20,21)
InChIKeySTSZSXBCYHNYNU-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.30
Rot. Bonds5

About 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 133371426) has the molecular formula C14H20ClF3N4 and a molecular weight of 336.79 g/mol. Its IUPAC name is 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID133371426
Molecular FormulaC14H20ClF3N4
Molecular Weight336.79 g/mol
Exact Mass336.13
IUPAC Name6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCCc1c(Cl)nc(C)nc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H20ClF3N4/c1-3-11-12(15)20-9(2)21-13(11)19-6-10-4-5-22(7-10)8-14(16,17)18/h10H,3-8H2,1-2H3,(H,19,20,21)
InChIKeySTSZSXBCYHNYNU-UHFFFAOYSA-N
XLogP3.30
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 133371426) is 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is CCc1c(Cl)nc(C)nc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is STSZSXBCYHNYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N4/c1-3-11-12(15)20-9(2)21-13(11)19-6-10-4-5-22(7-10)8-14(16,17)18/h10H,3-8H2,1-2H3,(H,19,20,21).
What are the key properties of 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 336.79 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 133371426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).