1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane

C16H17F2N3O — CID 83289257

IUPAC1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane
SMILESFc1ccc(Oc2cc(N3CCCCCC3)ncn2)c(F)c1
InChIInChI=1S/C16H17F2N3O/c17-12-5-6-14(13(18)9-12)22-16-10-15(19-11-20-16)21-7-3-1-2-4-8-21/h5-6,9-11H,1-4,7-8H2
InChIKeyGPBNISAFOOIRLP-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.93
Rot. Bonds3

About 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane

1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane (PubChem CID 83289257) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane
PubChem CID83289257
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane
SMILESFc1ccc(Oc2cc(N3CCCCCC3)ncn2)c(F)c1
InChIInChI=1S/C16H17F2N3O/c17-12-5-6-14(13(18)9-12)22-16-10-15(19-11-20-16)21-7-3-1-2-4-8-21/h5-6,9-11H,1-4,7-8H2
InChIKeyGPBNISAFOOIRLP-UHFFFAOYSA-N
XLogP3.93
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-difluorophenoxy)-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 91633841
N-[2-(2,4-difluorophenoxy)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133291658
4-(2-fluorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 24715570
4-(2-fluorophenoxy)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine
CID 83289222
4-(4-chloro-2-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24716244
4-(2-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
CID 83288340
4-(azetidin-1-yl)-6-(2-bromophenoxy)pyrimidine
CID 90313689
6-(2,4-difluorophenoxy)-N-methylpyrimidin-4-amine
CID 80862951
4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 42807406
6-(2,4-difluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80862793
1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
4-(4-methylphenoxy)-6-pyrrolidin-1-ylpyrimidine
CID 91633793

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane (CID 83289257) is 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane is Fc1ccc(Oc2cc(N3CCCCCC3)ncn2)c(F)c1.
What is the InChIKey of 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane?
The InChIKey is GPBNISAFOOIRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O/c17-12-5-6-14(13(18)9-12)22-16-10-15(19-11-20-16)21-7-3-1-2-4-8-21/h5-6,9-11H,1-4,7-8H2.
What are the key properties of 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane?
1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane has a molecular weight of 305.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]azepane is sourced from PubChem (CID 83289257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).