2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine

C13H18ClFN8S — CID 86637032

IUPAC2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
SMILESCN1CCN(N(Cc2nccs2)c2nc(Cl)nc(NN)c2F)CC1
InChIInChI=1S/C13H18ClFN8S/c1-21-3-5-22(6-4-21)23(8-9-17-2-7-24-9)12-10(15)11(20-16)18-13(14)19-12/h2,7H,3-6,8,16H2,1H3,(H,18,19,20)
InChIKeyWVGWAQISIJUNTH-UHFFFAOYSA-N
MW372.86 g/mol
LogP1.18
Rot. Bonds5

About 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine

2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine (PubChem CID 86637032) has the molecular formula C13H18ClFN8S and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
PubChem CID86637032
Molecular FormulaC13H18ClFN8S
Molecular Weight372.86 g/mol
Exact Mass372.10
IUPAC Name2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
SMILESCN1CCN(N(Cc2nccs2)c2nc(Cl)nc(NN)c2F)CC1
InChIInChI=1S/C13H18ClFN8S/c1-21-3-5-22(6-4-21)23(8-9-17-2-7-24-9)12-10(15)11(20-16)18-13(14)19-12/h2,7H,3-6,8,16H2,1H3,(H,18,19,20)
InChIKeyWVGWAQISIJUNTH-UHFFFAOYSA-N
XLogP1.18
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine (CID 86637032) is 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine is CN1CCN(N(Cc2nccs2)c2nc(Cl)nc(NN)c2F)CC1.
What is the InChIKey of 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is WVGWAQISIJUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN8S/c1-21-3-5-22(6-4-21)23(8-9-17-2-7-24-9)12-10(15)11(20-16)18-13(14)19-12/h2,7H,3-6,8,16H2,1H3,(H,18,19,20).
What are the key properties of 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine?
2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 372.86 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-6-hydrazinyl-N-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 86637032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).