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

C9H10ClFN6 — CID 106303908

IUPAC2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine
SMILESCCn1cnnc1CNc1nc(Cl)ncc1F
InChIInChI=1S/C9H10ClFN6/c1-2-17-5-14-16-7(17)4-12-8-6(11)3-13-9(10)15-8/h3,5H,2,4H2,1H3,(H,12,13,15)
InChIKeyNCZUBKNBWAFOGQ-UHFFFAOYSA-N
MW256.67 g/mol
LogP1.49
Rot. Bonds4

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

2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine (PubChem CID 106303908) has the molecular formula C9H10ClFN6 and a molecular weight of 256.67 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine
PubChem CID106303908
Molecular FormulaC9H10ClFN6
Molecular Weight256.67 g/mol
Exact Mass256.06
IUPAC Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine
SMILESCCn1cnnc1CNc1nc(Cl)ncc1F
InChIInChI=1S/C9H10ClFN6/c1-2-17-5-14-16-7(17)4-12-8-6(11)3-13-9(10)15-8/h3,5H,2,4H2,1H3,(H,12,13,15)
InChIKeyNCZUBKNBWAFOGQ-UHFFFAOYSA-N
XLogP1.49
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine (CID 106303908) is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine is CCn1cnnc1CNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine?
The InChIKey is NCZUBKNBWAFOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN6/c1-2-17-5-14-16-7(17)4-12-8-6(11)3-13-9(10)15-8/h3,5H,2,4H2,1H3,(H,12,13,15).
What are the key properties of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine has a molecular weight of 256.67 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 106303908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).