N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine

C11H13F2N5O — CID 86816204

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(Nc2cnn(CC(F)F)c2)ncn1
InChIInChI=1S/C11H13F2N5O/c1-2-19-11-3-10(14-7-15-11)17-8-4-16-18(5-8)6-9(12)13/h3-5,7,9H,2,6H2,1H3,(H,14,15,17)
InChIKeyKHZXKQMSKAUUMU-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.08
Rot. Bonds6

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine (PubChem CID 86816204) has the molecular formula C11H13F2N5O and a molecular weight of 269.26 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine
PubChem CID86816204
Molecular FormulaC11H13F2N5O
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(Nc2cnn(CC(F)F)c2)ncn1
InChIInChI=1S/C11H13F2N5O/c1-2-19-11-3-10(14-7-15-11)17-8-4-16-18(5-8)6-9(12)13/h3-5,7,9H,2,6H2,1H3,(H,14,15,17)
InChIKeyKHZXKQMSKAUUMU-UHFFFAOYSA-N
XLogP2.08
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine (CID 86816204) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine is CCOc1cc(Nc2cnn(CC(F)F)c2)ncn1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine?
The InChIKey is KHZXKQMSKAUUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O/c1-2-19-11-3-10(14-7-15-11)17-8-4-16-18(5-8)6-9(12)13/h3-5,7,9H,2,6H2,1H3,(H,14,15,17).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine has a molecular weight of 269.26 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-ethoxypyrimidin-4-amine is sourced from PubChem (CID 86816204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).