sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate

C13H6Cl2FN4NaS — CID 156505057

IUPACsodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate
SMILESFc1c(Nc2ncnc3ccc([S-])nc23)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C13H7Cl2FN4S.Na/c14-6-1-2-7(11(16)10(6)15)19-13-12-8(17-5-18-13)3-4-9(21)20-12;/h1-5H,(H,20,21)(H,17,18,19);/q;+1/p-1
InChIKeyGQTUGCQSNVRHMC-UHFFFAOYSA-M
MW363.18 g/mol
LogP1.12
Rot. Bonds2

About sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate

sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate (PubChem CID 156505057) has the molecular formula C13H6Cl2FN4NaS and a molecular weight of 363.18 g/mol. Its IUPAC name is sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate.

Molecular Properties

Compound Namesodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate
PubChem CID156505057
Molecular FormulaC13H6Cl2FN4NaS
Molecular Weight363.18 g/mol
Exact Mass361.96
IUPAC Namesodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate
SMILESFc1c(Nc2ncnc3ccc([S-])nc23)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C13H7Cl2FN4S.Na/c14-6-1-2-7(11(16)10(6)15)19-13-12-8(17-5-18-13)3-4-9(21)20-12;/h1-5H,(H,20,21)(H,17,18,19);/q;+1/p-1
InChIKeyGQTUGCQSNVRHMC-UHFFFAOYSA-M
XLogP1.12
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate?
The IUPAC name of sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate (CID 156505057) is sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate.
What is the SMILES notation for sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate?
The canonical SMILES for sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate is Fc1c(Nc2ncnc3ccc([S-])nc23)ccc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate?
The InChIKey is GQTUGCQSNVRHMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7Cl2FN4S.Na/c14-6-1-2-7(11(16)10(6)15)19-13-12-8(17-5-18-13)3-4-9(21)20-12;/h1-5H,(H,20,21)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate?
sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate has a molecular weight of 363.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidine-6-thiolate is sourced from PubChem (CID 156505057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).