4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C13H18ClF3N4O2 — CID 90724059

IUPAC4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCc1c(Cl)nc(NCC(F)(F)F)nc1NC1CC(O)C(CO)C1
InChIInChI=1S/C13H18ClF3N4O2/c1-6-10(14)20-12(18-5-13(15,16)17)21-11(6)19-8-2-7(4-22)9(23)3-8/h7-9,22-23H,2-5H2,1H3,(H2,18,19,20,21)
InChIKeyDLURDLJEOQWRED-UHFFFAOYSA-N
MW354.76 g/mol
LogP1.96
Rot. Bonds5

About 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 90724059) has the molecular formula C13H18ClF3N4O2 and a molecular weight of 354.76 g/mol. Its IUPAC name is 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID90724059
Molecular FormulaC13H18ClF3N4O2
Molecular Weight354.76 g/mol
Exact Mass354.11
IUPAC Name4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCc1c(Cl)nc(NCC(F)(F)F)nc1NC1CC(O)C(CO)C1
InChIInChI=1S/C13H18ClF3N4O2/c1-6-10(14)20-12(18-5-13(15,16)17)21-11(6)19-8-2-7(4-22)9(23)3-8/h7-9,22-23H,2-5H2,1H3,(H2,18,19,20,21)
InChIKeyDLURDLJEOQWRED-UHFFFAOYSA-N
XLogP1.96
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 90724059) is 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is Cc1c(Cl)nc(NCC(F)(F)F)nc1NC1CC(O)C(CO)C1.
What is the InChIKey of 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is DLURDLJEOQWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4O2/c1-6-10(14)20-12(18-5-13(15,16)17)21-11(6)19-8-2-7(4-22)9(23)3-8/h7-9,22-23H,2-5H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 354.76 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 90724059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).