N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine

C15H15ClN6 — CID 91380825

IUPACN-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1ncnc(Nc2ccc(-n3cncn3)cc2Cl)c1C
InChIInChI=1S/C15H15ClN6/c1-3-13-10(2)15(19-8-18-13)21-14-5-4-11(6-12(14)16)22-9-17-7-20-22/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyWJQWYDKHQYCWAN-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.33
Rot. Bonds4

About N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine

N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine (PubChem CID 91380825) has the molecular formula C15H15ClN6 and a molecular weight of 314.78 g/mol. Its IUPAC name is N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine
PubChem CID91380825
Molecular FormulaC15H15ClN6
Molecular Weight314.78 g/mol
Exact Mass314.10
IUPAC NameN-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1ncnc(Nc2ccc(-n3cncn3)cc2Cl)c1C
InChIInChI=1S/C15H15ClN6/c1-3-13-10(2)15(19-8-18-13)21-14-5-4-11(6-12(14)16)22-9-17-7-20-22/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyWJQWYDKHQYCWAN-UHFFFAOYSA-N
XLogP3.33
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine (CID 91380825) is N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine is CCc1ncnc(Nc2ccc(-n3cncn3)cc2Cl)c1C.
What is the InChIKey of N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is WJQWYDKHQYCWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6/c1-3-13-10(2)15(19-8-18-13)21-14-5-4-11(6-12(14)16)22-9-17-7-20-22/h4-9H,3H2,1-2H3,(H,18,19,21).
What are the key properties of N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine?
N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 314.78 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-6-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 91380825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).