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

C13H18ClF3N4 — CID 114562605

IUPAC2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN1CCC(CN(C)c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C13H18ClF3N4/c1-20-5-3-9(4-6-20)8-21(2)11-7-10(13(15,16)17)18-12(14)19-11/h7,9H,3-6,8H2,1-2H3
InChIKeyGLMIPXIHKBIOHY-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.93
Rot. Bonds3

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

2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562605) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562605
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN1CCC(CN(C)c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C13H18ClF3N4/c1-20-5-3-9(4-6-20)8-21(2)11-7-10(13(15,16)17)18-12(14)19-11/h7,9H,3-6,8H2,1-2H3
InChIKeyGLMIPXIHKBIOHY-UHFFFAOYSA-N
XLogP2.93
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562605) is 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine is CN1CCC(CN(C)c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GLMIPXIHKBIOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-20-5-3-9(4-6-20)8-21(2)11-7-10(13(15,16)17)18-12(14)19-11/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 322.76 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).