2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine

C20H26FN5O — CID 154580953

IUPAC2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
SMILESCOc1ccc(CN2CCN(c3nccc(N4CCCC4)n3)CC2)cc1F
InChIInChI=1S/C20H26FN5O/c1-27-18-5-4-16(14-17(18)21)15-24-10-12-26(13-11-24)20-22-7-6-19(23-20)25-8-2-3-9-25/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyJBLHBZMBQUCXCL-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.55
Rot. Bonds5

About 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine

2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine (PubChem CID 154580953) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
PubChem CID154580953
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
SMILESCOc1ccc(CN2CCN(c3nccc(N4CCCC4)n3)CC2)cc1F
InChIInChI=1S/C20H26FN5O/c1-27-18-5-4-16(14-17(18)21)15-24-10-12-26(13-11-24)20-22-7-6-19(23-20)25-8-2-3-9-25/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyJBLHBZMBQUCXCL-UHFFFAOYSA-N
XLogP2.55
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154575792
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 166604849
2-[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 166604877
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 154580839
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 154581270
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 39457692
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine (CID 154580953) is 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine is COc1ccc(CN2CCN(c3nccc(N4CCCC4)n3)CC2)cc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
The InChIKey is JBLHBZMBQUCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-27-18-5-4-16(14-17(18)21)15-24-10-12-26(13-11-24)20-22-7-6-19(23-20)25-8-2-3-9-25/h4-7,14H,2-3,8-13,15H2,1H3.
What are the key properties of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine?
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine has a molecular weight of 371.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 154580953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).