6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

C9H11ClF3N3 — CID 115521565

IUPAC6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESCc1c(Cl)ncnc1NCCCC(F)(F)F
InChIInChI=1S/C9H11ClF3N3/c1-6-7(10)15-5-16-8(6)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyBARPMZMPUUOQNG-UHFFFAOYSA-N
MW253.65 g/mol
LogP3.19
Rot. Bonds4

About 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine

6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (PubChem CID 115521565) has the molecular formula C9H11ClF3N3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
PubChem CID115521565
Molecular FormulaC9H11ClF3N3
Molecular Weight253.65 g/mol
Exact Mass253.06
IUPAC Name6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
SMILESCc1c(Cl)ncnc1NCCCC(F)(F)F
InChIInChI=1S/C9H11ClF3N3/c1-6-7(10)15-5-16-8(6)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyBARPMZMPUUOQNG-UHFFFAOYSA-N
XLogP3.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-propyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 113327992
N-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 63729913
6-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 63833719
4-[(6-chloro-5-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842912
5-chloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 105369555
6-chloro-N-ethyl-5-methylpyrimidin-4-amine
CID 63734594
N-(6-chloro-5-methylpyrimidin-4-yl)-N',N'-diethylethane-1,2-diamine
CID 63734759
6-chloro-5-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidin-4-amine
CID 79350691
6-chloro-N-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidin-4-amine
CID 55229875
6-chloro-5-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 63729718
6-chloro-5-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-4-amine
CID 106421609
5-chloro-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
CID 79566523

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine (CID 115521565) is 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is Cc1c(Cl)ncnc1NCCCC(F)(F)F.
What is the InChIKey of 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
The InChIKey is BARPMZMPUUOQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3/c1-6-7(10)15-5-16-8(6)14-4-2-3-9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine?
6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine has a molecular weight of 253.65 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine is sourced from PubChem (CID 115521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).