4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C17H15ClFN5OS2 — CID 13043427

IUPAC4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(SCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C17H15ClFN5OS2/c18-17-22-14-13(15(23-17)24-5-7-27(25)8-6-24)20-10-21-16(14)26-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2
InChIKeySNRIEIQMXFWCTF-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.07
Rot. Bonds4

About 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13043427) has the molecular formula C17H15ClFN5OS2 and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13043427
Molecular FormulaC17H15ClFN5OS2
Molecular Weight423.93 g/mol
Exact Mass423.04
IUPAC Name4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(SCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C17H15ClFN5OS2/c18-17-22-14-13(15(23-17)24-5-7-27(25)8-6-24)20-10-21-16(14)26-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2
InChIKeySNRIEIQMXFWCTF-UHFFFAOYSA-N
XLogP3.07
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide 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 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 13043427) is 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(SCc4ccc(F)cc4)ncnc23)CC1.
What is the InChIKey of 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is SNRIEIQMXFWCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5OS2/c18-17-22-14-13(15(23-17)24-5-7-27(25)8-6-24)20-10-21-16(14)26-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2.
What are the key properties of 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 423.93 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).