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

C8H8ClFN6 — CID 79081853

IUPAC2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
SMILESCn1cnnc1CNc1nc(Cl)ncc1F
InChIInChI=1S/C8H8ClFN6/c1-16-4-13-15-6(16)3-11-7-5(10)2-12-8(9)14-7/h2,4H,3H2,1H3,(H,11,12,14)
InChIKeyKIJFASFTDQIJRI-UHFFFAOYSA-N
MW242.65 g/mol
LogP1.01
Rot. Bonds3

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

2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine (PubChem CID 79081853) has the molecular formula C8H8ClFN6 and a molecular weight of 242.65 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
PubChem CID79081853
Molecular FormulaC8H8ClFN6
Molecular Weight242.65 g/mol
Exact Mass242.05
IUPAC Name2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
SMILESCn1cnnc1CNc1nc(Cl)ncc1F
InChIInChI=1S/C8H8ClFN6/c1-16-4-13-15-6(16)3-11-7-5(10)2-12-8(9)14-7/h2,4H,3H2,1H3,(H,11,12,14)
InChIKeyKIJFASFTDQIJRI-UHFFFAOYSA-N
XLogP1.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine (CID 79081853) is 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine is Cn1cnnc1CNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is KIJFASFTDQIJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN6/c1-16-4-13-15-6(16)3-11-7-5(10)2-12-8(9)14-7/h2,4H,3H2,1H3,(H,11,12,14).
What are the key properties of 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 242.65 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 79081853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).