1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one

C13H20N4O3 — CID 63308803

IUPAC1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20N4O3/c18-10-9-15-4-2-6-16(8-7-15)12(19)11-17-5-1-3-14-13(17)20/h1,3,5,18H,2,4,6-11H2
InChIKeyGPPQYPAWNVYUOM-UHFFFAOYSA-N
MW280.33 g/mol
LogP-1.23
Rot. Bonds4

About 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 63308803) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID63308803
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20N4O3/c18-10-9-15-4-2-6-16(8-7-15)12(19)11-17-5-1-3-14-13(17)20/h1,3,5,18H,2,4,6-11H2
InChIKeyGPPQYPAWNVYUOM-UHFFFAOYSA-N
XLogP-1.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one (CID 63308803) is 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CCCN(CCO)CC1.
What is the InChIKey of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is GPPQYPAWNVYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-10-9-15-4-2-6-16(8-7-15)12(19)11-17-5-1-3-14-13(17)20/h1,3,5,18H,2,4,6-11H2.
What are the key properties of 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 280.33 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 63308803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).