2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine

C9H9ClFN5O — CID 87617767

IUPAC2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine
SMILESCCOc1cc(Nc2nc(Cl)ncc2F)[nH]n1
InChIInChI=1S/C9H9ClFN5O/c1-2-17-7-3-6(15-16-7)13-8-5(11)4-12-9(10)14-8/h3-4H,2H2,1H3,(H2,12,13,14,15,16)
InChIKeyWTPZXCHIBJGBQP-UHFFFAOYSA-N
MW257.66 g/mol
LogP2.13
Rot. Bonds4

About 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine

2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine (PubChem CID 87617767) has the molecular formula C9H9ClFN5O and a molecular weight of 257.66 g/mol. Its IUPAC name is 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine
PubChem CID87617767
Molecular FormulaC9H9ClFN5O
Molecular Weight257.66 g/mol
Exact Mass257.05
IUPAC Name2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine
SMILESCCOc1cc(Nc2nc(Cl)ncc2F)[nH]n1
InChIInChI=1S/C9H9ClFN5O/c1-2-17-7-3-6(15-16-7)13-8-5(11)4-12-9(10)14-8/h3-4H,2H2,1H3,(H2,12,13,14,15,16)
InChIKeyWTPZXCHIBJGBQP-UHFFFAOYSA-N
XLogP2.13
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.66
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine (CID 87617767) is 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine is CCOc1cc(Nc2nc(Cl)ncc2F)[nH]n1.
What is the InChIKey of 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is WTPZXCHIBJGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN5O/c1-2-17-7-3-6(15-16-7)13-8-5(11)4-12-9(10)14-8/h3-4H,2H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 257.66 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethoxy-1H-pyrazol-5-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 87617767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).