bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate

C30H22N12O4 — CID 135335708

IUPACbis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate
SMILESNc1cc(-c2cc(-c3ccnc(N)n3)c(OC(=O)C(=O)Oc3cnc(-c4ccnc(N)c4)cc3-c3ccnc(N)n3)cn2)ccn1
InChIInChI=1S/C30H22N12O4/c31-25-9-15(1-5-35-25)21-11-17(19-3-7-37-29(33)41-19)23(13-39-21)45-27(43)28(44)46-24-14-40-22(16-2-6-36-26(32)10-16)12-18(24)20-4-8-38-30(34)42-20/h1-14H,(H2,31,35)(H2,32,36)(H2,33,37,41)(H2,34,38,42)
InChIKeyVBNLNMSBRKGWQD-UHFFFAOYSA-N
MW614.59 g/mol
LogP2.35
Rot. Bonds6

About bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate

bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate (PubChem CID 135335708) has the molecular formula C30H22N12O4 and a molecular weight of 614.59 g/mol. Its IUPAC name is bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate.

Molecular Properties

Compound Namebis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate
PubChem CID135335708
Molecular FormulaC30H22N12O4
Molecular Weight614.59 g/mol
Exact Mass614.19
IUPAC Namebis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate
SMILESNc1cc(-c2cc(-c3ccnc(N)n3)c(OC(=O)C(=O)Oc3cnc(-c4ccnc(N)c4)cc3-c3ccnc(N)n3)cn2)ccn1
InChIInChI=1S/C30H22N12O4/c31-25-9-15(1-5-35-25)21-11-17(19-3-7-37-29(33)41-19)23(13-39-21)45-27(43)28(44)46-24-14-40-22(16-2-6-36-26(32)10-16)12-18(24)20-4-8-38-30(34)42-20/h1-14H,(H2,31,35)(H2,32,36)(H2,33,37,41)(H2,34,38,42)
InChIKeyVBNLNMSBRKGWQD-UHFFFAOYSA-N
XLogP2.35
TPSA259.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate 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 bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate?
The IUPAC name of bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate (CID 135335708) is bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate.
What is the SMILES notation for bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate?
The canonical SMILES for bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate is Nc1cc(-c2cc(-c3ccnc(N)n3)c(OC(=O)C(=O)Oc3cnc(-c4ccnc(N)c4)cc3-c3ccnc(N)n3)cn2)ccn1.
What is the InChIKey of bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate?
The InChIKey is VBNLNMSBRKGWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N12O4/c31-25-9-15(1-5-35-25)21-11-17(19-3-7-37-29(33)41-19)23(13-39-21)45-27(43)28(44)46-24-14-40-22(16-2-6-36-26(32)10-16)12-18(24)20-4-8-38-30(34)42-20/h1-14H,(H2,31,35)(H2,32,36)(H2,33,37,41)(H2,34,38,42).
What are the key properties of bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate?
bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate has a molecular weight of 614.59 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate is sourced from PubChem (CID 135335708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).