6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

C12H16ClF3N4 — CID 106767551

IUPAC6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCN1CCC(CNc2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16ClF3N4/c1-20-4-2-8(3-5-20)7-17-10-6-9(13)18-11(19-10)12(14,15)16/h6,8H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyUALAFFCLNWSTBH-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.90
Rot. Bonds3

About 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106767551) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106767551
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCN1CCC(CNc2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16ClF3N4/c1-20-4-2-8(3-5-20)7-17-10-6-9(13)18-11(19-10)12(14,15)16/h6,8H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyUALAFFCLNWSTBH-UHFFFAOYSA-N
XLogP2.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 106767551) is 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine is CN1CCC(CNc2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is UALAFFCLNWSTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-20-4-2-8(3-5-20)7-17-10-6-9(13)18-11(19-10)12(14,15)16/h6,8H,2-5,7H2,1H3,(H,17,18,19).
What are the key properties of 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 308.74 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106767551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).