4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C18H15ClF3N5OS2 — CID 13043431

IUPAC4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(SCc4cccc(C(F)(F)F)c4)ncnc23)CC1
InChIInChI=1S/C18H15ClF3N5OS2/c19-17-25-14-13(15(26-17)27-4-6-30(28)7-5-27)23-10-24-16(14)29-9-11-2-1-3-12(8-11)18(20,21)22/h1-3,8,10H,4-7,9H2
InChIKeyRFPOMZYLHUTHTF-UHFFFAOYSA-N
MW473.93 g/mol
LogP3.95
Rot. Bonds4

About 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13043431) has the molecular formula C18H15ClF3N5OS2 and a molecular weight of 473.93 g/mol. Its IUPAC name is 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13043431
Molecular FormulaC18H15ClF3N5OS2
Molecular Weight473.93 g/mol
Exact Mass473.04
IUPAC Name4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(SCc4cccc(C(F)(F)F)c4)ncnc23)CC1
InChIInChI=1S/C18H15ClF3N5OS2/c19-17-25-14-13(15(26-17)27-4-6-30(28)7-5-27)23-10-24-16(14)29-9-11-2-1-3-12(8-11)18(20,21)22/h1-3,8,10H,4-7,9H2
InChIKeyRFPOMZYLHUTHTF-UHFFFAOYSA-N
XLogP3.95
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide with MolForge

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Related Compounds

RX-RA 85
CID 3036794
Pyrimido(5,4-d)pyrimidine, 8-((phenylmethyl)thio)-2-(1-piperazinyl)-4-(4-thiomorpholinyl)-, S-oxide
CID 3060110
1-Piperazineethanol, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
CID 3060128
Pyrimido(5,4-d)pyrimidine, 2-(4-methyl-1-piperazinyl)-8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)-, S-oxide
CID 3060129
1-Piperazinecarboxaldehyde, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
CID 3060130
2-Chloro-8-(4-fluorobenzylamino)-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
CID 12817038
2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine
CID 12817050
4-[2-Chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 13043384
2-Chloro-8-(4-fluorobenzyl-thio)-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
CID 13043427
2-[[8-[(4-Fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043566
2-[[4-(1-Oxo-1,4-thiazinan-4-yl)-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043571
4-[2-Chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]morpholine
CID 20150127

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 13043431) is 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(SCc4cccc(C(F)(F)F)c4)ncnc23)CC1.
What is the InChIKey of 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is RFPOMZYLHUTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS2/c19-17-25-14-13(15(26-17)27-4-6-30(28)7-5-27)23-10-24-16(14)29-9-11-2-1-3-12(8-11)18(20,21)22/h1-3,8,10H,4-7,9H2.
What are the key properties of 4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[2-chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 473.93 g/mol, XLogP of 3.95, 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-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).