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

C16H13ClFN5OS2 — CID 13043384

IUPAC4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(Sc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C16H13ClFN5OS2/c17-16-21-13-12(14(22-16)23-5-7-26(24)8-6-23)19-9-20-15(13)25-11-3-1-10(18)2-4-11/h1-4,9H,5-8H2
InChIKeyZKWXMFTWXNJCFR-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.93
Rot. Bonds3

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

4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13043384) has the molecular formula C16H13ClFN5OS2 and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13043384
Molecular FormulaC16H13ClFN5OS2
Molecular Weight409.90 g/mol
Exact Mass409.02
IUPAC Name4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(Sc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C16H13ClFN5OS2/c17-16-21-13-12(14(22-16)23-5-7-26(24)8-6-23)19-9-20-15(13)25-11-3-1-10(18)2-4-11/h1-4,9H,5-8H2
InChIKeyZKWXMFTWXNJCFR-UHFFFAOYSA-N
XLogP2.93
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 13043384) is 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(Sc4ccc(F)cc4)ncnc23)CC1.
What is the InChIKey of 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is ZKWXMFTWXNJCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5OS2/c17-16-21-13-12(14(22-16)23-5-7-26(24)8-6-23)19-9-20-15(13)25-11-3-1-10(18)2-4-11/h1-4,9H,5-8H2.
What are the key properties of 4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[2-chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 409.90 g/mol, XLogP of 2.93, 3 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)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).