N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C13H20ClF3N4 — CID 106767627

IUPACN-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C13H20ClF3N4/c1-9(2)21(3)7-5-4-6-18-11-8-10(14)19-12(20-11)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeySVJFHAZAOLICIJ-UHFFFAOYSA-N
MW324.78 g/mol
LogP3.68
Rot. Bonds7

About N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 106767627) has the molecular formula C13H20ClF3N4 and a molecular weight of 324.78 g/mol. Its IUPAC name is N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID106767627
Molecular FormulaC13H20ClF3N4
Molecular Weight324.78 g/mol
Exact Mass324.13
IUPAC NameN-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C13H20ClF3N4/c1-9(2)21(3)7-5-4-6-18-11-8-10(14)19-12(20-11)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeySVJFHAZAOLICIJ-UHFFFAOYSA-N
XLogP3.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.68
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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Related Compounds

5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 107318321
2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N,N-dimethylethanesulfonamide
CID 106341663
4-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771783
6-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718227
2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
CID 80967129
6-chloro-N-[2-(2-methylpropoxy)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106768428
2-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propoxy]ethanol
CID 106311254
2-tert-butyl-6-N-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-4,6-diamine
CID 106042309
ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 106767911
N-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106043678
N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80936890
N-[2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 106767206

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 106767627) is N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is SVJFHAZAOLICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3N4/c1-9(2)21(3)7-5-4-6-18-11-8-10(14)19-12(20-11)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 324.78 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 106767627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).