1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane

C21H36N4O — CID 133401629

IUPAC1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane
SMILESCOCc1cc(N2CCCC(N3CCCCCC3)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H36N4O/c1-21(2,3)20-22-17(16-26-4)14-19(23-20)25-13-9-10-18(15-25)24-11-7-5-6-8-12-24/h14,18H,5-13,15-16H2,1-4H3
InChIKeyVMFPCABECRYXPG-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.77
Rot. Bonds4

About 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane

1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane (PubChem CID 133401629) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane
PubChem CID133401629
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane
SMILESCOCc1cc(N2CCCC(N3CCCCCC3)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H36N4O/c1-21(2,3)20-22-17(16-26-4)14-19(23-20)25-13-9-10-18(15-25)24-11-7-5-6-8-12-24/h14,18H,5-13,15-16H2,1-4H3
InChIKeyVMFPCABECRYXPG-UHFFFAOYSA-N
XLogP3.77
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]morpholine
CID 133402499
2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
CID 75431426
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane
CID 133402150
3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133402713
2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine
CID 133400462
2-tert-butyl-4-(methoxymethyl)-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 133402488
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]pyrrolidin-2-one
CID 133401351
2-tert-butyl-4-(methoxymethyl)-6-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
CID 133401848
4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133402092
4-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-methylpyrrolidin-3-yl]morpholine
CID 133412209
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 133401089
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133400612

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane?
The IUPAC name of 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane (CID 133401629) is 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane?
The canonical SMILES for 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane is COCc1cc(N2CCCC(N3CCCCCC3)C2)nc(C(C)(C)C)n1.
What is the InChIKey of 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane?
The InChIKey is VMFPCABECRYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-21(2,3)20-22-17(16-26-4)14-19(23-20)25-13-9-10-18(15-25)24-11-7-5-6-8-12-24/h14,18H,5-13,15-16H2,1-4H3.
What are the key properties of 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane?
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane has a molecular weight of 360.55 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane is sourced from PubChem (CID 133401629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).