1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane

C21H35N5 — CID 56704649

IUPAC1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane
SMILESCc1nc(C2CCNCC2)cc(N2CCC(N3CCCCCC3)CC2)n1
InChIInChI=1S/C21H35N5/c1-17-23-20(18-6-10-22-11-7-18)16-21(24-17)26-14-8-19(9-15-26)25-12-4-2-3-5-13-25/h16,18-19,22H,2-15H2,1H3
InChIKeyKNKGKKHMGBFSMF-UHFFFAOYSA-N
MW357.55 g/mol
LogP3.10
Rot. Bonds3

About 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane

1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane (PubChem CID 56704649) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane.

Molecular Properties

Compound Name1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane
PubChem CID56704649
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane
SMILESCc1nc(C2CCNCC2)cc(N2CCC(N3CCCCCC3)CC2)n1
InChIInChI=1S/C21H35N5/c1-17-23-20(18-6-10-22-11-7-18)16-21(24-17)26-14-8-19(9-15-26)25-12-4-2-3-5-13-25/h16,18-19,22H,2-15H2,1H3
InChIKeyKNKGKKHMGBFSMF-UHFFFAOYSA-N
XLogP3.10
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-methyl-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95204087
N-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 56707526
1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane
CID 126440152
4-imidazol-1-yl-2-methyl-6-piperidin-4-ylpyrimidine;dihydrochloride
CID 171687273
3-[2-(methoxymethyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902523
5-methyl-3-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,3-oxazolidin-2-one;dihydrochloride
CID 171687283
4-[2-methyl-6-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-yl]morpholine
CID 56882461
8-(6-cyclopropyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 167839927
2-tert-butyl-4-cyclobutyl-6-piperazin-1-ylpyrimidine
CID 66673390
2-[(2R)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 95197903
1-piperidin-4-ylpiperidine chloride
CID 3083875
2-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136957819

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane?
The IUPAC name of 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane (CID 56704649) is 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane.
What is the SMILES notation for 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane?
The canonical SMILES for 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane is Cc1nc(C2CCNCC2)cc(N2CCC(N3CCCCCC3)CC2)n1.
What is the InChIKey of 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane?
The InChIKey is KNKGKKHMGBFSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-17-23-20(18-6-10-22-11-7-18)16-21(24-17)26-14-8-19(9-15-26)25-12-4-2-3-5-13-25/h16,18-19,22H,2-15H2,1H3.
What are the key properties of 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane?
1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane has a molecular weight of 357.55 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane is sourced from PubChem (CID 56704649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).