N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine

C20H22FN5O — CID 67106213

IUPACN-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine
SMILESCCNc1cc(-c2cn(C3CCCCO3)nc2-c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H22FN5O/c1-2-22-18-11-17(23-13-24-18)16-12-26(19-5-3-4-10-27-19)25-20(16)14-6-8-15(21)9-7-14/h6-9,11-13,19H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyBYQLSGBHGXYITC-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.28
Rot. Bonds5

About N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine

N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 67106213) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine
PubChem CID67106213
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC NameN-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine
SMILESCCNc1cc(-c2cn(C3CCCCO3)nc2-c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H22FN5O/c1-2-22-18-11-17(23-13-24-18)16-12-26(19-5-3-4-10-27-19)25-20(16)14-6-8-15(21)9-7-14/h6-9,11-13,19H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyBYQLSGBHGXYITC-UHFFFAOYSA-N
XLogP4.28
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine (CID 67106213) is N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine is CCNc1cc(-c2cn(C3CCCCO3)nc2-c2ccc(F)cc2)ncn1.
What is the InChIKey of N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is BYQLSGBHGXYITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-2-22-18-11-17(23-13-24-18)16-12-26(19-5-3-4-10-27-19)25-20(16)14-6-8-15(21)9-7-14/h6-9,11-13,19H,2-5,10H2,1H3,(H,22,23,24).
What are the key properties of N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine?
N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 367.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 67106213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).