N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine

C26H31F3N8S2 — CID 159242439

IUPACN-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine
SMILESCCNc1nccc(-c2cccnc2)n1.CCSc1nc(C)cc(C)n1.CCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H12N4.C8H12N2S.C7H7F3N2S/c1-2-13-11-14-7-5-10(15-11)9-4-3-6-12-8-9;1-4-11-8-9-6(2)5-7(3)10-8;1-2-13-6-11-4-3-5(12-6)7(8,9)10/h3-8H,2H2,1H3,(H,13,14,15);5H,4H2,1-3H3;3-4H,2H2,1H3
InChIKeyKUGLLQHUWJZYBO-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.78
Rot. Bonds7

About N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine

N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine (PubChem CID 159242439) has the molecular formula C26H31F3N8S2 and a molecular weight of 576.72 g/mol. Its IUPAC name is N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound NameN-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine
PubChem CID159242439
Molecular FormulaC26H31F3N8S2
Molecular Weight576.72 g/mol
Exact Mass576.21
IUPAC NameN-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine
SMILESCCNc1nccc(-c2cccnc2)n1.CCSc1nc(C)cc(C)n1.CCSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H12N4.C8H12N2S.C7H7F3N2S/c1-2-13-11-14-7-5-10(15-11)9-4-3-6-12-8-9;1-4-11-8-9-6(2)5-7(3)10-8;1-2-13-6-11-4-3-5(12-6)7(8,9)10/h3-8H,2H2,1H3,(H,13,14,15);5H,4H2,1-3H3;3-4H,2H2,1H3
InChIKeyKUGLLQHUWJZYBO-UHFFFAOYSA-N
XLogP6.78
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine (CID 159242439) is N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine is CCNc1nccc(-c2cccnc2)n1.CCSc1nc(C)cc(C)n1.CCSc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine?
The InChIKey is KUGLLQHUWJZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4.C8H12N2S.C7H7F3N2S/c1-2-13-11-14-7-5-10(15-11)9-4-3-6-12-8-9;1-4-11-8-9-6(2)5-7(3)10-8;1-2-13-6-11-4-3-5(12-6)7(8,9)10/h3-8H,2H2,1H3,(H,13,14,15);5H,4H2,1-3H3;3-4H,2H2,1H3.
What are the key properties of N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine?
N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine has a molecular weight of 576.72 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pyridin-3-ylpyrimidin-2-amine;2-ethylsulfanyl-4,6-dimethylpyrimidine;2-ethylsulfanyl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159242439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).