1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone

C11H16N4O2 — CID 83897107

IUPAC1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone
SMILESCOc1cc(C(=O)N2CCCNCC2)ncn1
InChIInChI=1S/C11H16N4O2/c1-17-10-7-9(13-8-14-10)11(16)15-5-2-3-12-4-6-15/h7-8,12H,2-6H2,1H3
InChIKeyQKVAEIVHPUJYIJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.08
Rot. Bonds2

About 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone

1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone (PubChem CID 83897107) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone
PubChem CID83897107
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone
SMILESCOc1cc(C(=O)N2CCCNCC2)ncn1
InChIInChI=1S/C11H16N4O2/c1-17-10-7-9(13-8-14-10)11(16)15-5-2-3-12-4-6-15/h7-8,12H,2-6H2,1H3
InChIKeyQKVAEIVHPUJYIJ-UHFFFAOYSA-N
XLogP-0.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone (CID 83897107) is 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone is COc1cc(C(=O)N2CCCNCC2)ncn1.
What is the InChIKey of 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone?
The InChIKey is QKVAEIVHPUJYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-17-10-7-9(13-8-14-10)11(16)15-5-2-3-12-4-6-15/h7-8,12H,2-6H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone?
1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(6-methoxypyrimidin-4-yl)methanone is sourced from PubChem (CID 83897107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).