pentanedioic acid;bis(pyrimidin-2-amine)

C13H18N6O4 — CID 139062019

IUPACpentanedioic acid;bis(pyrimidin-2-amine)
SMILESNc1ncccn1.Nc1ncccn1.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.2C4H5N3/c6-4(7)2-1-3-5(8)9;2*5-4-6-2-1-3-7-4/h1-3H2,(H,6,7)(H,8,9);2*1-3H,(H2,5,6,7)
InChIKeyAQJINDAQHRXTMS-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.44
Rot. Bonds4

About pentanedioic acid;bis(pyrimidin-2-amine)

pentanedioic acid;bis(pyrimidin-2-amine) (PubChem CID 139062019) has the molecular formula C13H18N6O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is pentanedioic acid;bis(pyrimidin-2-amine).

Molecular Properties

Compound Namepentanedioic acid;bis(pyrimidin-2-amine)
PubChem CID139062019
Molecular FormulaC13H18N6O4
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC Namepentanedioic acid;bis(pyrimidin-2-amine)
SMILESNc1ncccn1.Nc1ncccn1.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.2C4H5N3/c6-4(7)2-1-3-5(8)9;2*5-4-6-2-1-3-7-4/h1-3H2,(H,6,7)(H,8,9);2*1-3H,(H2,5,6,7)
InChIKeyAQJINDAQHRXTMS-UHFFFAOYSA-N
XLogP0.44
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pentanedioic acid;bis(pyrimidin-2-amine)?
The IUPAC name of pentanedioic acid;bis(pyrimidin-2-amine) (CID 139062019) is pentanedioic acid;bis(pyrimidin-2-amine).
What is the SMILES notation for pentanedioic acid;bis(pyrimidin-2-amine)?
The canonical SMILES for pentanedioic acid;bis(pyrimidin-2-amine) is Nc1ncccn1.Nc1ncccn1.O=C(O)CCCC(=O)O.
What is the InChIKey of pentanedioic acid;bis(pyrimidin-2-amine)?
The InChIKey is AQJINDAQHRXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.2C4H5N3/c6-4(7)2-1-3-5(8)9;2*5-4-6-2-1-3-7-4/h1-3H2,(H,6,7)(H,8,9);2*1-3H,(H2,5,6,7).
What are the key properties of pentanedioic acid;bis(pyrimidin-2-amine)?
pentanedioic acid;bis(pyrimidin-2-amine) has a molecular weight of 322.32 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedioic acid;bis(pyrimidin-2-amine) is sourced from PubChem (CID 139062019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).