N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

C12H19F3N4 — CID 64585882

IUPACN'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESCC(C)CNCCN(C)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-9(2)8-16-6-7-19(3)11-17-5-4-10(18-11)12(13,14)15/h4-5,9,16H,6-8H2,1-3H3
InChIKeyFLTLIKHCHVHJPZ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.18
Rot. Bonds6

About N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 64585882) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID64585882
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC NameN'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESCC(C)CNCCN(C)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-9(2)8-16-6-7-19(3)11-17-5-4-10(18-11)12(13,14)15/h4-5,9,16H,6-8H2,1-3H3
InChIKeyFLTLIKHCHVHJPZ-UHFFFAOYSA-N
XLogP2.18
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 64585882) is N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is CC(C)CNCCN(C)c1nccc(C(F)(F)F)n1.
What is the InChIKey of N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is FLTLIKHCHVHJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-9(2)8-16-6-7-19(3)11-17-5-4-10(18-11)12(13,14)15/h4-5,9,16H,6-8H2,1-3H3.
What are the key properties of N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 276.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylpropyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 64585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).