[2-(propylamino)pyrimidin-5-yl] hydrogen carbonate

C8H11N3O3 — CID 66617038

IUPAC[2-(propylamino)pyrimidin-5-yl] hydrogen carbonate
SMILESCCCNc1ncc(OC(=O)O)cn1
InChIInChI=1S/C8H11N3O3/c1-2-3-9-7-10-4-6(5-11-7)14-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyZSQVXDFIYDCZDI-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.36
Rot. Bonds4

About [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate

[2-(propylamino)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 66617038) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(propylamino)pyrimidin-5-yl] hydrogen carbonate
PubChem CID66617038
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name[2-(propylamino)pyrimidin-5-yl] hydrogen carbonate
SMILESCCCNc1ncc(OC(=O)O)cn1
InChIInChI=1S/C8H11N3O3/c1-2-3-9-7-10-4-6(5-11-7)14-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyZSQVXDFIYDCZDI-UHFFFAOYSA-N
XLogP1.36
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate (CID 66617038) is [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate is CCCNc1ncc(OC(=O)O)cn1.
What is the InChIKey of [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is ZSQVXDFIYDCZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-3-9-7-10-4-6(5-11-7)14-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate?
[2-(propylamino)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 197.19 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propylamino)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 66617038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).