1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one

C13H20N4O2 — CID 100670832

IUPAC1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one
SMILESCOCCN1CCCN(c2nccc(C)n2)CC1=O
InChIInChI=1S/C13H20N4O2/c1-11-4-5-14-13(15-11)17-7-3-6-16(8-9-19-2)12(18)10-17/h4-5H,3,6-10H2,1-2H3
InChIKeyWJWSWMSPXXMYLL-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.47
Rot. Bonds4

About 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one

1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one (PubChem CID 100670832) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one
PubChem CID100670832
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one
SMILESCOCCN1CCCN(c2nccc(C)n2)CC1=O
InChIInChI=1S/C13H20N4O2/c1-11-4-5-14-13(15-11)17-7-3-6-16(8-9-19-2)12(18)10-17/h4-5H,3,6-10H2,1-2H3
InChIKeyWJWSWMSPXXMYLL-UHFFFAOYSA-N
XLogP0.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one?
The IUPAC name of 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one (CID 100670832) is 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one is COCCN1CCCN(c2nccc(C)n2)CC1=O.
What is the InChIKey of 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one?
The InChIKey is WJWSWMSPXXMYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-11-4-5-14-13(15-11)17-7-3-6-16(8-9-19-2)12(18)10-17/h4-5H,3,6-10H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one?
1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one has a molecular weight of 264.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 100670832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).