N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine

C13H20F3N3S — CID 168893743

IUPACN-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCC(CC)Nc1nc(SC)ncc1C(F)(F)F
InChIInChI=1S/C13H20F3N3S/c1-4-6-7-9(5-2)18-11-10(13(14,15)16)8-17-12(19-11)20-3/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyVTQOZXQSIGRLBF-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.60
Rot. Bonds7

About N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine

N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 168893743) has the molecular formula C13H20F3N3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID168893743
Molecular FormulaC13H20F3N3S
Molecular Weight307.38 g/mol
Exact Mass307.13
IUPAC NameN-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCCC(CC)Nc1nc(SC)ncc1C(F)(F)F
InChIInChI=1S/C13H20F3N3S/c1-4-6-7-9(5-2)18-11-10(13(14,15)16)8-17-12(19-11)20-3/h8-9H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyVTQOZXQSIGRLBF-UHFFFAOYSA-N
XLogP4.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine (CID 168893743) is N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine is CCCCC(CC)Nc1nc(SC)ncc1C(F)(F)F.
What is the InChIKey of N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VTQOZXQSIGRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-4-6-7-9(5-2)18-11-10(13(14,15)16)8-17-12(19-11)20-3/h8-9H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 307.38 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 168893743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).