[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine

C11H18ClFN6 — CID 141303959

IUPAC[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine
SMILESC[C@@H]1[C@H](C)N(c2nc(Cl)nc(NN)c2F)CCN1C
InChIInChI=1S/C11H18ClFN6/c1-6-7(2)19(5-4-18(6)3)10-8(13)9(17-14)15-11(12)16-10/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)/t6-,7+/m1/s1
InChIKeyDOQJSKLMIXBLNW-RQJHMYQMSA-N
MW288.76 g/mol
LogP1.08
Rot. Bonds2

About [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine

[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine (PubChem CID 141303959) has the molecular formula C11H18ClFN6 and a molecular weight of 288.76 g/mol. Its IUPAC name is [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine
PubChem CID141303959
Molecular FormulaC11H18ClFN6
Molecular Weight288.76 g/mol
Exact Mass288.13
IUPAC Name[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine
SMILESC[C@@H]1[C@H](C)N(c2nc(Cl)nc(NN)c2F)CCN1C
InChIInChI=1S/C11H18ClFN6/c1-6-7(2)19(5-4-18(6)3)10-8(13)9(17-14)15-11(12)16-10/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)/t6-,7+/m1/s1
InChIKeyDOQJSKLMIXBLNW-RQJHMYQMSA-N
XLogP1.08
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine?
The IUPAC name of [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine (CID 141303959) is [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine.
What is the SMILES notation for [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine?
The canonical SMILES for [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine is C[C@@H]1[C@H](C)N(c2nc(Cl)nc(NN)c2F)CCN1C.
What is the InChIKey of [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine?
The InChIKey is DOQJSKLMIXBLNW-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H18ClFN6/c1-6-7(2)19(5-4-18(6)3)10-8(13)9(17-14)15-11(12)16-10/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)/t6-,7+/m1/s1.
What are the key properties of [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine?
[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine has a molecular weight of 288.76 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 141303959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).