4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine

C21H27F2N5 — CID 172881588

IUPAC4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCc1ccc(CN2CCN(c3cc(N4CCC(F)(F)CC4)ncn3)CC2)cc1
InChIInChI=1S/C21H27F2N5/c1-17-2-4-18(5-3-17)15-26-10-12-28(13-11-26)20-14-19(24-16-25-20)27-8-6-21(22,23)7-9-27/h2-5,14,16H,6-13,15H2,1H3
InChIKeyYGGVFOFAKXWEMA-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.34
Rot. Bonds4

About 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine

4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 172881588) has the molecular formula C21H27F2N5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID172881588
Molecular FormulaC21H27F2N5
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCc1ccc(CN2CCN(c3cc(N4CCC(F)(F)CC4)ncn3)CC2)cc1
InChIInChI=1S/C21H27F2N5/c1-17-2-4-18(5-3-17)15-26-10-12-28(13-11-26)20-14-19(24-16-25-20)27-8-6-21(22,23)7-9-27/h2-5,14,16H,6-13,15H2,1H3
InChIKeyYGGVFOFAKXWEMA-UHFFFAOYSA-N
XLogP3.34
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,4-difluoropiperidin-1-yl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 172881564
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 172881791
4-(4,4-difluoropiperidin-1-yl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine
CID 172891083
4-methoxy-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 154575770
4-(4-benzylpiperazin-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 146074650
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
4-(4-benzylpiperazin-1-yl)-6-(difluoromethyl)pyrimidine
CID 126850021
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methoxypyrimidine
CID 146074484

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine (CID 172881588) is 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine is Cc1ccc(CN2CCN(c3cc(N4CCC(F)(F)CC4)ncn3)CC2)cc1.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is YGGVFOFAKXWEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5/c1-17-2-4-18(5-3-17)15-26-10-12-28(13-11-26)20-14-19(24-16-25-20)27-8-6-21(22,23)7-9-27/h2-5,14,16H,6-13,15H2,1H3.
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine?
4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 387.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 172881588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).