butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)

C30H38N8O6 — CID 67126935

IUPACbutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)
SMILESCOc1cnc(-c2ccccn2)nc1[NH2+]C(C)C.COc1cnc(-c2ccccn2)nc1[NH2+]C(C)C.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C13H16N4O.C4H6O4/c2*1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-3(6)1-2-4(7)8/h2*4-9H,1-3H3,(H,15,16,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyNVROWIXZMBWADL-UHFFFAOYSA-N
MW606.68 g/mol
LogP-0.43
Rot. Bonds11

About butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)

butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) (PubChem CID 67126935) has the molecular formula C30H38N8O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium).

Molecular Properties

Compound Namebutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)
PubChem CID67126935
Molecular FormulaC30H38N8O6
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC Namebutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)
SMILESCOc1cnc(-c2ccccn2)nc1[NH2+]C(C)C.COc1cnc(-c2ccccn2)nc1[NH2+]C(C)C.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C13H16N4O.C4H6O4/c2*1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-3(6)1-2-4(7)8/h2*4-9H,1-3H3,(H,15,16,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyNVROWIXZMBWADL-UHFFFAOYSA-N
XLogP-0.43
TPSA209.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
The IUPAC name of butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) (CID 67126935) is butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium).
What is the SMILES notation for butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
The canonical SMILES for butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) is COc1cnc(-c2ccccn2)nc1[NH2+]C(C)C.COc1cnc(-c2ccccn2)nc1[NH2+]C(C)C.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
The InChIKey is NVROWIXZMBWADL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N4O.C4H6O4/c2*1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-3(6)1-2-4(7)8/h2*4-9H,1-3H3,(H,15,16,17);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) has a molecular weight of 606.68 g/mol, XLogP of -0.43, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) is sourced from PubChem (CID 67126935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).