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

C13H18ClF3N4 — CID 106192696

IUPAC6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCc1nc(Cl)c(C)c(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H18ClF3N4/c1-8-11(14)19-9(2)20-12(8)18-5-10-3-4-21(6-10)7-13(15,16)17/h10H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyWMQOYQUNJCDXHD-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.04
Rot. Bonds4

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

6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 106192696) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID106192696
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCc1nc(Cl)c(C)c(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C13H18ClF3N4/c1-8-11(14)19-9(2)20-12(8)18-5-10-3-4-21(6-10)7-13(15,16)17/h10H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyWMQOYQUNJCDXHD-UHFFFAOYSA-N
XLogP3.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 106192696) is 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is Cc1nc(Cl)c(C)c(NCC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is WMQOYQUNJCDXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-8-11(14)19-9(2)20-12(8)18-5-10-3-4-21(6-10)7-13(15,16)17/h10H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 322.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 106192696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).