isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea

C7H8N6O4 — CID 87278758

IUPACisocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea
SMILESN=C=O.N=C=O.NC(=O)Nc1ccnc(=O)[nH]1
InChIInChI=1S/C5H6N4O2.2CHNO/c6-4(10)8-3-1-2-7-5(11)9-3;2*2-1-3/h1-2H,(H4,6,7,8,9,10,11);2*2H
InChIKeyQKLDBWZSPCUBEF-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.94
Rot. Bonds1

About isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea

isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea (PubChem CID 87278758) has the molecular formula C7H8N6O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea.

Molecular Properties

Compound Nameisocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea
PubChem CID87278758
Molecular FormulaC7H8N6O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Nameisocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea
SMILESN=C=O.N=C=O.NC(=O)Nc1ccnc(=O)[nH]1
InChIInChI=1S/C5H6N4O2.2CHNO/c6-4(10)8-3-1-2-7-5(11)9-3;2*2-1-3/h1-2H,(H4,6,7,8,9,10,11);2*2H
InChIKeyQKLDBWZSPCUBEF-UHFFFAOYSA-N
XLogP-0.94
TPSA182.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea?
The IUPAC name of isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea (CID 87278758) is isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea.
What is the SMILES notation for isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea?
The canonical SMILES for isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea is N=C=O.N=C=O.NC(=O)Nc1ccnc(=O)[nH]1.
What is the InChIKey of isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea?
The InChIKey is QKLDBWZSPCUBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O2.2CHNO/c6-4(10)8-3-1-2-7-5(11)9-3;2*2-1-3/h1-2H,(H4,6,7,8,9,10,11);2*2H.
What are the key properties of isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea?
isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea has a molecular weight of 240.18 g/mol, XLogP of -0.94, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;(2-oxo-1H-pyrimidin-6-yl)urea is sourced from PubChem (CID 87278758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).