[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol

C16H18ClN3O2 — CID 15956128

IUPAC[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
SMILESCC(C)=CCOc1cc(Nc2nccc(CO)n2)ccc1Cl
InChIInChI=1S/C16H18ClN3O2/c1-11(2)6-8-22-15-9-12(3-4-14(15)17)19-16-18-7-5-13(10-21)20-16/h3-7,9,21H,8,10H2,1-2H3,(H,18,19,20)
InChIKeyAJHQPPIJSCMFEN-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.71
Rot. Bonds6

About [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol

[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol (PubChem CID 15956128) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
PubChem CID15956128
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
SMILESCC(C)=CCOc1cc(Nc2nccc(CO)n2)ccc1Cl
InChIInChI=1S/C16H18ClN3O2/c1-11(2)6-8-22-15-9-12(3-4-14(15)17)19-16-18-7-5-13(10-21)20-16/h3-7,9,21H,8,10H2,1-2H3,(H,18,19,20)
InChIKeyAJHQPPIJSCMFEN-UHFFFAOYSA-N
XLogP3.71
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol?
The IUPAC name of [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol (CID 15956128) is [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol?
The canonical SMILES for [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol is CC(C)=CCOc1cc(Nc2nccc(CO)n2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol?
The InChIKey is AJHQPPIJSCMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-11(2)6-8-22-15-9-12(3-4-14(15)17)19-16-18-7-5-13(10-21)20-16/h3-7,9,21H,8,10H2,1-2H3,(H,18,19,20).
What are the key properties of [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol?
[2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol has a molecular weight of 319.79 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol is sourced from PubChem (CID 15956128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).