5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C13H14Cl2F3N5 — CID 16678108

IUPAC5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCC(C)c1c(Cl)nc(-n2cc(Cl)cn2)nc1NCC(F)(F)F
InChIInChI=1S/C13H14Cl2F3N5/c1-3-7(2)9-10(15)21-12(23-5-8(14)4-20-23)22-11(9)19-6-13(16,17)18/h4-5,7H,3,6H2,1-2H3,(H,19,21,22)
InChIKeyQKYJDWZWANIFJB-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.46
Rot. Bonds5

About 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 16678108) has the molecular formula C13H14Cl2F3N5 and a molecular weight of 368.19 g/mol. Its IUPAC name is 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID16678108
Molecular FormulaC13H14Cl2F3N5
Molecular Weight368.19 g/mol
Exact Mass367.06
IUPAC Name5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCC(C)c1c(Cl)nc(-n2cc(Cl)cn2)nc1NCC(F)(F)F
InChIInChI=1S/C13H14Cl2F3N5/c1-3-7(2)9-10(15)21-12(23-5-8(14)4-20-23)22-11(9)19-6-13(16,17)18/h4-5,7H,3,6H2,1-2H3,(H,19,21,22)
InChIKeyQKYJDWZWANIFJB-UHFFFAOYSA-N
XLogP4.46
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 16678108) is 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCC(C)c1c(Cl)nc(-n2cc(Cl)cn2)nc1NCC(F)(F)F.
What is the InChIKey of 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is QKYJDWZWANIFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2F3N5/c1-3-7(2)9-10(15)21-12(23-5-8(14)4-20-23)22-11(9)19-6-13(16,17)18/h4-5,7H,3,6H2,1-2H3,(H,19,21,22).
What are the key properties of 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 368.19 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-chloro-2-(4-chloropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 16678108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).