4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C18H18FN5O — CID 30869391

IUPAC4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1ccccc1-n1cc(-c2ccnc(NC3CCOCC3)n2)cn1
InChIInChI=1S/C18H18FN5O/c19-15-3-1-2-4-17(15)24-12-13(11-21-24)16-5-8-20-18(23-16)22-14-6-9-25-10-7-14/h1-5,8,11-12,14H,6-7,9-10H2,(H,20,22,23)
InChIKeyINGQNBCFCDNHMR-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.06
Rot. Bonds4

About 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 30869391) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID30869391
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1ccccc1-n1cc(-c2ccnc(NC3CCOCC3)n2)cn1
InChIInChI=1S/C18H18FN5O/c19-15-3-1-2-4-17(15)24-12-13(11-21-24)16-5-8-20-18(23-16)22-14-6-9-25-10-7-14/h1-5,8,11-12,14H,6-7,9-10H2,(H,20,22,23)
InChIKeyINGQNBCFCDNHMR-UHFFFAOYSA-N
XLogP3.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 30869391) is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Fc1ccccc1-n1cc(-c2ccnc(NC3CCOCC3)n2)cn1.
What is the InChIKey of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is INGQNBCFCDNHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c19-15-3-1-2-4-17(15)24-12-13(11-21-24)16-5-8-20-18(23-16)22-14-6-9-25-10-7-14/h1-5,8,11-12,14H,6-7,9-10H2,(H,20,22,23).
What are the key properties of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 339.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 30869391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).