CID 140685790

C4H7BN2NaO3 — CID 140685790

IUPAC—
SMILES[Na+].[O-][B]O.[OH-].c1cnc[nH+]c1
InChIInChI=1S/C4H4N2.BHO2.Na.H2O/c1-2-5-4-6-3-1;2-1-3;;/h1-4H;2H;;1H2/q;-1;+1;
InChIKeyBWHUZANGGHJQIZ-UHFFFAOYSA-N
MW164.91 g/mol
LogP-5.40
Rot. Bonds

About CID 140685790

CID 140685790 (PubChem CID 140685790) has the molecular formula C4H7BN2NaO3 and a molecular weight of 164.91 g/mol.

Molecular Properties

Compound NameCID 140685790
PubChem CID140685790
Molecular FormulaC4H7BN2NaO3
Molecular Weight164.91 g/mol
Exact Mass165.04
IUPAC Name—
SMILES[Na+].[O-][B]O.[OH-].c1cnc[nH+]c1
InChIInChI=1S/C4H4N2.BHO2.Na.H2O/c1-2-5-4-6-3-1;2-1-3;;/h1-4H;2H;;1H2/q;-1;+1;
InChIKeyBWHUZANGGHJQIZ-UHFFFAOYSA-N
XLogP-5.40
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.91
LogP ≤ 5-5.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Aminopyrimidine
CID 7978
N-(1-Methylethyl)-2-pyrimidinamine
CID 71169
N-methylpyrimidin-2-amine
CID 265776
N-methylpyrimidin-4-amine
CID 519971
2-Pyrimidinamine, hydrochloride (1:?)
CID 21283515
N-allyl-N-(2-pyrimidinyl)amine
CID 3281441
N-ethylpyrimidin-2-amine
CID 12692691
N-propylpyrimidin-2-amine
CID 21642342
N-(3-aminopropyl)pyrimidin-2-amine
CID 14397405
2-Pyrimidinamine, N-butyl-
CID 4357527
N-prop-2-ynylpyrimidin-2-amine
CID 15250441
Pyrimidine-4-boronic acid
CID 46317981

Frequently Asked Questions

What is the IUPAC name of CID 140685790?
The IUPAC name of CID 140685790 (CID 140685790) is not available.
What is the SMILES notation for CID 140685790?
The canonical SMILES for CID 140685790 is [Na+].[O-][B]O.[OH-].c1cnc[nH+]c1.
What is the InChIKey of CID 140685790?
The InChIKey is BWHUZANGGHJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2.BHO2.Na.H2O/c1-2-5-4-6-3-1;2-1-3;;/h1-4H;2H;;1H2/q;-1;+1;.
What are the key properties of CID 140685790?
CID 140685790 has a molecular weight of 164.91 g/mol, XLogP of -5.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140685790 is sourced from PubChem (CID 140685790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).