N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

C12H18F3N3 — CID 114206552

IUPACN-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCNCc1cnc(CCC(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8(2)4-5-10-17-7-9(6-16-3)11(18-10)12(13,14)15/h7-8,16H,4-6H2,1-3H3
InChIKeyBUKLYGGXOHGSPW-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.80
Rot. Bonds5

About N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine

N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (PubChem CID 114206552) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
PubChem CID114206552
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC NameN-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
SMILESCNCc1cnc(CCC(C)C)nc1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8(2)4-5-10-17-7-9(6-16-3)11(18-10)12(13,14)15/h7-8,16H,4-6H2,1-3H3
InChIKeyBUKLYGGXOHGSPW-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine (CID 114206552) is N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is CNCc1cnc(CCC(C)C)nc1C(F)(F)F.
What is the InChIKey of N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
The InChIKey is BUKLYGGXOHGSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8(2)4-5-10-17-7-9(6-16-3)11(18-10)12(13,14)15/h7-8,16H,4-6H2,1-3H3.
What are the key properties of N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine?
N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine has a molecular weight of 261.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(3-methylbutyl)-4-(trifluoromethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 114206552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).