bis(nonanoic acid);pyrimidin-2-amine

C22H41N3O4 — CID 139195998

IUPACbis(nonanoic acid);pyrimidin-2-amine
SMILESCCCCCCCCC(=O)O.CCCCCCCCC(=O)O.Nc1ncccn1
InChIInChI=1S/2C9H18O2.C4H5N3/c2*1-2-3-4-5-6-7-8-9(10)11;5-4-6-2-1-3-7-4/h2*2-8H2,1H3,(H,10,11);1-3H,(H2,5,6,7)
InChIKeyVNGYSTFRFBMACB-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.70
Rot. Bonds14

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

bis(nonanoic acid);pyrimidin-2-amine (PubChem CID 139195998) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is bis(nonanoic acid);pyrimidin-2-amine.

Molecular Properties

Compound Namebis(nonanoic acid);pyrimidin-2-amine
PubChem CID139195998
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Namebis(nonanoic acid);pyrimidin-2-amine
SMILESCCCCCCCCC(=O)O.CCCCCCCCC(=O)O.Nc1ncccn1
InChIInChI=1S/2C9H18O2.C4H5N3/c2*1-2-3-4-5-6-7-8-9(10)11;5-4-6-2-1-3-7-4/h2*2-8H2,1H3,(H,10,11);1-3H,(H2,5,6,7)
InChIKeyVNGYSTFRFBMACB-UHFFFAOYSA-N
XLogP5.70
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 162199490
benzene;decanoic acid
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CID 139036969
CID 87141410
CID 87141410
octadecanoic acid;pyridine
CID 67593140
bis(dodecanoic acid);pyrazine
CID 139195059
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of bis(nonanoic acid);pyrimidin-2-amine?
The IUPAC name of bis(nonanoic acid);pyrimidin-2-amine (CID 139195998) is bis(nonanoic acid);pyrimidin-2-amine.
What is the SMILES notation for bis(nonanoic acid);pyrimidin-2-amine?
The canonical SMILES for bis(nonanoic acid);pyrimidin-2-amine is CCCCCCCCC(=O)O.CCCCCCCCC(=O)O.Nc1ncccn1.
What is the InChIKey of bis(nonanoic acid);pyrimidin-2-amine?
The InChIKey is VNGYSTFRFBMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2.C4H5N3/c2*1-2-3-4-5-6-7-8-9(10)11;5-4-6-2-1-3-7-4/h2*2-8H2,1H3,(H,10,11);1-3H,(H2,5,6,7).
What are the key properties of bis(nonanoic acid);pyrimidin-2-amine?
bis(nonanoic acid);pyrimidin-2-amine has a molecular weight of 411.59 g/mol, XLogP of 5.70, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nonanoic acid);pyrimidin-2-amine is sourced from PubChem (CID 139195998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).