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

C30H38N8O7 — CID 67126904

IUPAC2-hydroxybutanedioate;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-])CC(O)C(=O)[O-]
InChIInChI=1S/2C13H16N4O.C4H6O5/c2*1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-2(4(8)9)1-3(6)7/h2*4-9H,1-3H3,(H,15,16,17);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyAVSGQPFQRYPVDB-UHFFFAOYSA-N
MW622.68 g/mol
LogP-1.46
Rot. Bonds11

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

2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) (PubChem CID 67126904) has the molecular formula C30H38N8O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium).

Molecular Properties

Compound Name2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)
PubChem CID67126904
Molecular FormulaC30H38N8O7
Molecular Weight622.68 g/mol
Exact Mass622.29
IUPAC Name2-hydroxybutanedioate;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-])CC(O)C(=O)[O-]
InChIInChI=1S/2C13H16N4O.C4H6O5/c2*1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-2(4(8)9)1-3(6)7/h2*4-9H,1-3H3,(H,15,16,17);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyAVSGQPFQRYPVDB-UHFFFAOYSA-N
XLogP-1.46
TPSA229.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
The IUPAC name of 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) (CID 67126904) is 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium).
What is the SMILES notation for 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
The canonical SMILES for 2-hydroxybutanedioate;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-])CC(O)C(=O)[O-].
What is the InChIKey of 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
The InChIKey is AVSGQPFQRYPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N4O.C4H6O5/c2*1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-2(4(8)9)1-3(6)7/h2*4-9H,1-3H3,(H,15,16,17);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)?
2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) has a molecular weight of 622.68 g/mol, XLogP of -1.46, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium) is sourced from PubChem (CID 67126904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).