acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate

C31H34Cl7N13O7S — CID 161084443

About acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate

acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate (PubChem CID 161084443) has the molecular formula C31H34Cl7N13O7S and a molecular weight of 980.93 g/mol. Its IUPAC name is acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate.

Molecular Properties

• Compound Name: acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate
• PubChem CID: 161084443
• Molecular Formula: C31H34Cl7N13O7S
• Molecular Weight: 980.93 g/mol
• Exact Mass: 977.02
• IUPAC Name: acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate
• SMILES: C.C.CC(=O)O.Clc1cc2c(Cl)ncnc2cn1.N.Nc1cnc(Cl)cc1C(=O)O.Nc1ncnc2cnc(Cl)cc12.O.O=S(Cl)Cl.O=c1[nH]cnc2cnc(Cl)cc12
• InChI: InChI=1S/C7H3Cl2N3.C7H5ClN4.C7H4ClN3O.C6H5ClN2O2.C2H4O2.2CH4.Cl2OS.H3N.H2O/c2*8-6-1-4-5(2-10-6)11-3-12-7(4)9;8-6-1-4-5(2-9-6)10-3-11-7(4)12;7-5-1-3(6(10)11)4(8)2-9-5;1-2(3)4;;;1-4(2)3;;/h1-3H;1-3H,(H2,9,11,12);1-3H,(H,10,11,12);1-2H,8H2,(H,10,11);1H3,(H,3,4);2*1H4;;1H3;1H2
• InChIKey: TUPHXOGZNDXDHH-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 359.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.93
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate?

The IUPAC name of acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate (CID 161084443) is acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate.

What is the SMILES notation for acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate?

The canonical SMILES for acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate is C.C.CC(=O)O.Clc1cc2c(Cl)ncnc2cn1.N.Nc1cnc(Cl)cc1C(=O)O.Nc1ncnc2cnc(Cl)cc12.O.O=S(Cl)Cl.O=c1[nH]cnc2cnc(Cl)cc12.

What is the InChIKey of acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate?

The InChIKey is TUPHXOGZNDXDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N3.C7H5ClN4.C7H4ClN3O.C6H5ClN2O2.C2H4O2.2CH4.Cl2OS.H3N.H2O/c2*8-6-1-4-5(2-10-6)11-3-12-7(4)9;8-6-1-4-5(2-9-6)10-3-11-7(4)12;7-5-1-3(6(10)11)4(8)2-9-5;1-2(3)4;;;1-4(2)3;;/h1-3H;1-3H,(H2,9,11,12);1-3H,(H,10,11,12);1-2H,8H2,(H,10,11);1H3,(H,3,4);2*1H4;;1H3;1H2.

What are the key properties of acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate?

acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate has a molecular weight of 980.93 g/mol, XLogP of 7.32, 1 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-amino-2-chloropyridine-4-carboxylic acid;azane;6-chloropyrido[3,4-d]pyrimidin-4-amine;6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one;4,6-dichloropyrido[3,4-d]pyrimidine;methane;thionyl dichloride;hydrate is sourced from PubChem (CID 161084443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).