[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C20H31N5O2 — CID 56715867

IUPAC[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1nc(C2CCNCC2)cc(N2CCCN(C(=O)C3CCCO3)CC2)n1
InChIInChI=1S/C20H31N5O2/c1-15-22-17(16-5-7-21-8-6-16)14-19(23-15)24-9-3-10-25(12-11-24)20(26)18-4-2-13-27-18/h14,16,18,21H,2-13H2,1H3
InChIKeyFZFAXLVHHRBLIL-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.47
Rot. Bonds3

About [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 56715867) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID56715867
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1nc(C2CCNCC2)cc(N2CCCN(C(=O)C3CCCO3)CC2)n1
InChIInChI=1S/C20H31N5O2/c1-15-22-17(16-5-7-21-8-6-16)14-19(23-15)24-9-3-10-25(12-11-24)20(26)18-4-2-13-27-18/h14,16,18,21H,2-13H2,1H3
InChIKeyFZFAXLVHHRBLIL-UHFFFAOYSA-N
XLogP1.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 56715867) is [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is Cc1nc(C2CCNCC2)cc(N2CCCN(C(=O)C3CCCO3)CC2)n1.
What is the InChIKey of [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is FZFAXLVHHRBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15-22-17(16-5-7-21-8-6-16)14-19(23-15)24-9-3-10-25(12-11-24)20(26)18-4-2-13-27-18/h14,16,18,21H,2-13H2,1H3.
What are the key properties of [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 373.50 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 56715867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).