[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine

C12H18ClFN6 — CID 86636992

IUPAC[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine
SMILESCC1(N2CCCC2)CN(c2nc(Cl)nc(NN)c2F)C1
InChIInChI=1S/C12H18ClFN6/c1-12(20-4-2-3-5-20)6-19(7-12)10-8(14)9(18-15)16-11(13)17-10/h2-7,15H2,1H3,(H,16,17,18)
InChIKeyIBCODDJEIOSTGY-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.23
Rot. Bonds3

About [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine

[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine (PubChem CID 86636992) has the molecular formula C12H18ClFN6 and a molecular weight of 300.77 g/mol. Its IUPAC name is [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine
PubChem CID86636992
Molecular FormulaC12H18ClFN6
Molecular Weight300.77 g/mol
Exact Mass300.13
IUPAC Name[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine
SMILESCC1(N2CCCC2)CN(c2nc(Cl)nc(NN)c2F)C1
InChIInChI=1S/C12H18ClFN6/c1-12(20-4-2-3-5-20)6-19(7-12)10-8(14)9(18-15)16-11(13)17-10/h2-7,15H2,1H3,(H,16,17,18)
InChIKeyIBCODDJEIOSTGY-UHFFFAOYSA-N
XLogP1.23
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.23
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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine?
The IUPAC name of [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine (CID 86636992) is [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine.
What is the SMILES notation for [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine?
The canonical SMILES for [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine is CC1(N2CCCC2)CN(c2nc(Cl)nc(NN)c2F)C1.
What is the InChIKey of [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine?
The InChIKey is IBCODDJEIOSTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN6/c1-12(20-4-2-3-5-20)6-19(7-12)10-8(14)9(18-15)16-11(13)17-10/h2-7,15H2,1H3,(H,16,17,18).
What are the key properties of [2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine?
[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine has a molecular weight of 300.77 g/mol, XLogP of 1.23, 3 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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 86636992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).