4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

C21H20F2N4O — CID 56574268

IUPAC4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESFc1ccc(Oc2ccnc(NCC3CCN(c4ccc(F)cc4)C3)n2)cc1
InChIInChI=1S/C21H20F2N4O/c22-16-1-5-18(6-2-16)27-12-10-15(14-27)13-25-21-24-11-9-20(26-21)28-19-7-3-17(23)4-8-19/h1-9,11,15H,10,12-14H2,(H,24,25,26)
InChIKeyWAFNSXCLJJNSJI-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.49
Rot. Bonds6

About 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine

4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 56574268) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID56574268
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESFc1ccc(Oc2ccnc(NCC3CCN(c4ccc(F)cc4)C3)n2)cc1
InChIInChI=1S/C21H20F2N4O/c22-16-1-5-18(6-2-16)27-12-10-15(14-27)13-25-21-24-11-9-20(26-21)28-19-7-3-17(23)4-8-19/h1-9,11,15H,10,12-14H2,(H,24,25,26)
InChIKeyWAFNSXCLJJNSJI-UHFFFAOYSA-N
XLogP4.49
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine (CID 56574268) is 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is Fc1ccc(Oc2ccnc(NCC3CCN(c4ccc(F)cc4)C3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is WAFNSXCLJJNSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-16-1-5-18(6-2-16)27-12-10-15(14-27)13-25-21-24-11-9-20(26-21)28-19-7-3-17(23)4-8-19/h1-9,11,15H,10,12-14H2,(H,24,25,26).
What are the key properties of 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine?
4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 382.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 56574268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).