N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine

C16H17FN6 — CID 72837529

IUPACN-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCCNc1ncc(-c2nc(C)nn2Cc2ccc(F)cc2)cn1
InChIInChI=1S/C16H17FN6/c1-3-18-16-19-8-13(9-20-16)15-21-11(2)22-23(15)10-12-4-6-14(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,19,20)
InChIKeyKFXRKPDTNWCJAI-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.66
Rot. Bonds5

About N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine

N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 72837529) has the molecular formula C16H17FN6 and a molecular weight of 312.35 g/mol. Its IUPAC name is N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID72837529
Molecular FormulaC16H17FN6
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC NameN-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCCNc1ncc(-c2nc(C)nn2Cc2ccc(F)cc2)cn1
InChIInChI=1S/C16H17FN6/c1-3-18-16-19-8-13(9-20-16)15-21-11(2)22-23(15)10-12-4-6-14(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,19,20)
InChIKeyKFXRKPDTNWCJAI-UHFFFAOYSA-N
XLogP2.66
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 72837529) is N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine is CCNc1ncc(-c2nc(C)nn2Cc2ccc(F)cc2)cn1.
What is the InChIKey of N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is KFXRKPDTNWCJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6/c1-3-18-16-19-8-13(9-20-16)15-21-11(2)22-23(15)10-12-4-6-14(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,18,19,20).
What are the key properties of N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine?
N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 312.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 72837529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).