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

C10H14N4O3 — CID 24708504

IUPAC6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCNCC1
InChIInChI=1S/C10H14N4O3/c15-8-6-7(12-10(17)13-8)9(16)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H2,12,13,15,17)
InChIKeyNKNHWUBDRDANHH-UHFFFAOYSA-N
MW238.25 g/mol
LogP-1.50
Rot. Bonds1

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

6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 24708504) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID24708504
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCNCC1
InChIInChI=1S/C10H14N4O3/c15-8-6-7(12-10(17)13-8)9(16)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H2,12,13,15,17)
InChIKeyNKNHWUBDRDANHH-UHFFFAOYSA-N
XLogP-1.50
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione (CID 24708504) is 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCNCC1.
What is the InChIKey of 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NKNHWUBDRDANHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-8-6-7(12-10(17)13-8)9(16)14-4-1-2-11-3-5-14/h6,11H,1-5H2,(H2,12,13,15,17).
What are the key properties of 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione?
6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 238.25 g/mol, XLogP of -1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 24708504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).