6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione

C10H12N4O4 — CID 63004582

IUPAC6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1
InChIInChI=1S/C10H12N4O4/c15-7-1-3-14(4-2-11-7)9(17)6-5-8(16)13-10(18)12-6/h5H,1-4H2,(H,11,15)(H2,12,13,16,18)
InChIKeyUUNAFPMTMCXERR-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.97
Rot. Bonds1

About 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione

6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 63004582) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID63004582
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1
InChIInChI=1S/C10H12N4O4/c15-7-1-3-14(4-2-11-7)9(17)6-5-8(16)13-10(18)12-6/h5H,1-4H2,(H,11,15)(H2,12,13,16,18)
InChIKeyUUNAFPMTMCXERR-UHFFFAOYSA-N
XLogP-1.97
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione (CID 63004582) is 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione is O=C1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1.
What is the InChIKey of 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is UUNAFPMTMCXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c15-7-1-3-14(4-2-11-7)9(17)6-5-8(16)13-10(18)12-6/h5H,1-4H2,(H,11,15)(H2,12,13,16,18).
What are the key properties of 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 252.23 g/mol, XLogP of -1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 63004582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).