bis(pyrimidin-2-ylamino) carbonate

C9H8N6O3 — CID 57454332

IUPACbis(pyrimidin-2-ylamino) carbonate
SMILESO=C(ONc1ncccn1)ONc1ncccn1
InChIInChI=1S/C9H8N6O3/c16-9(17-14-7-10-3-1-4-11-7)18-15-8-12-5-2-6-13-8/h1-6H,(H,10,11,14)(H,12,13,15)
InChIKeyRPDFVSNEFRDHPO-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.77
Rot. Bonds4

About bis(pyrimidin-2-ylamino) carbonate

bis(pyrimidin-2-ylamino) carbonate (PubChem CID 57454332) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is bis(pyrimidin-2-ylamino) carbonate.

Molecular Properties

Compound Namebis(pyrimidin-2-ylamino) carbonate
PubChem CID57454332
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namebis(pyrimidin-2-ylamino) carbonate
SMILESO=C(ONc1ncccn1)ONc1ncccn1
InChIInChI=1S/C9H8N6O3/c16-9(17-14-7-10-3-1-4-11-7)18-15-8-12-5-2-6-13-8/h1-6H,(H,10,11,14)(H,12,13,15)
InChIKeyRPDFVSNEFRDHPO-UHFFFAOYSA-N
XLogP0.77
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(pyrimidin-2-ylamino) carbonate?
The IUPAC name of bis(pyrimidin-2-ylamino) carbonate (CID 57454332) is bis(pyrimidin-2-ylamino) carbonate.
What is the SMILES notation for bis(pyrimidin-2-ylamino) carbonate?
The canonical SMILES for bis(pyrimidin-2-ylamino) carbonate is O=C(ONc1ncccn1)ONc1ncccn1.
What is the InChIKey of bis(pyrimidin-2-ylamino) carbonate?
The InChIKey is RPDFVSNEFRDHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c16-9(17-14-7-10-3-1-4-11-7)18-15-8-12-5-2-6-13-8/h1-6H,(H,10,11,14)(H,12,13,15).
What are the key properties of bis(pyrimidin-2-ylamino) carbonate?
bis(pyrimidin-2-ylamino) carbonate has a molecular weight of 248.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyrimidin-2-ylamino) carbonate is sourced from PubChem (CID 57454332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).