4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine

C12H16ClFN4O — CID 134590187

IUPAC4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine
SMILESCc1nc(Cl)c(F)c(N2CCN(C3COC3)CC2)n1
InChIInChI=1S/C12H16ClFN4O/c1-8-15-11(13)10(14)12(16-8)18-4-2-17(3-5-18)9-6-19-7-9/h9H,2-7H2,1H3
InChIKeyBGJKAECQYVUSQT-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.10
Rot. Bonds2

About 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine

4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine (PubChem CID 134590187) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine
PubChem CID134590187
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC Name4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine
SMILESCc1nc(Cl)c(F)c(N2CCN(C3COC3)CC2)n1
InChIInChI=1S/C12H16ClFN4O/c1-8-15-11(13)10(14)12(16-8)18-4-2-17(3-5-18)9-6-19-7-9/h9H,2-7H2,1H3
InChIKeyBGJKAECQYVUSQT-UHFFFAOYSA-N
XLogP1.10
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine (CID 134590187) is 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine is Cc1nc(Cl)c(F)c(N2CCN(C3COC3)CC2)n1.
What is the InChIKey of 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
The InChIKey is BGJKAECQYVUSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O/c1-8-15-11(13)10(14)12(16-8)18-4-2-17(3-5-18)9-6-19-7-9/h9H,2-7H2,1H3.
What are the key properties of 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine has a molecular weight of 286.74 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 134590187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).