1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane

C21H28FN5 — CID 112922347

IUPAC1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
SMILESCc1cc(N2CCCCCC2)nc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H28FN5/c1-17-16-20(26-10-4-2-3-5-11-26)24-21(23-17)27-14-12-25(13-15-27)19-8-6-18(22)7-9-19/h6-9,16H,2-5,10-15H2,1H3
InChIKeyVVLPKDRRGQZXBT-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane (PubChem CID 112922347) has the molecular formula C21H28FN5 and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
PubChem CID112922347
Molecular FormulaC21H28FN5
Molecular Weight369.49 g/mol
Exact Mass369.23
IUPAC Name1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
SMILESCc1cc(N2CCCCCC2)nc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H28FN5/c1-17-16-20(26-10-4-2-3-5-11-26)24-21(23-17)27-14-12-25(13-15-27)19-8-6-18(22)7-9-19/h6-9,16H,2-5,10-15H2,1H3
InChIKeyVVLPKDRRGQZXBT-UHFFFAOYSA-N
XLogP3.63
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 56724718
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
4-methyl-6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155980957
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane (CID 112922347) is 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane is Cc1cc(N2CCCCCC2)nc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane?
The InChIKey is VVLPKDRRGQZXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5/c1-17-16-20(26-10-4-2-3-5-11-26)24-21(23-17)27-14-12-25(13-15-27)19-8-6-18(22)7-9-19/h6-9,16H,2-5,10-15H2,1H3.
What are the key properties of 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane?
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane has a molecular weight of 369.49 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane is sourced from PubChem (CID 112922347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).