2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

C19H21FN6O2S2 — CID 13043566

IUPAC2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(SCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C19H21FN6O2S2/c20-14-3-1-13(2-4-14)11-29-18-16-15(22-12-23-18)17(25-19(24-16)21-5-8-27)26-6-9-30(28)10-7-26/h1-4,12,27H,5-11H2,(H,21,24,25)
InChIKeyFMVDIIJHWVSMTQ-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.82
Rot. Bonds7

About 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043566) has the molecular formula C19H21FN6O2S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043566
Molecular FormulaC19H21FN6O2S2
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(SCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C19H21FN6O2S2/c20-14-3-1-13(2-4-14)11-29-18-16-15(22-12-23-18)17(25-19(24-16)21-5-8-27)26-6-9-30(28)10-7-26/h1-4,12,27H,5-11H2,(H,21,24,25)
InChIKeyFMVDIIJHWVSMTQ-UHFFFAOYSA-N
XLogP1.82
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol with MolForge

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Related Compounds

CXCR2 antagonist 6
CID 163322283
RX-RA 69
CID 132466
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
Pyrimido(5,4-d)pyrimidin-4-amine, N-(phenylmethyl)-6-(1-piperazinyl)-8-(4-thiomorpholinyl)-, S-oxide
CID 3061031
(2R)-2-[[2-[(2,3-difluorophenyl)methylsulfanyl]pyrido[3,2-d]pyrimidin-4-yl]amino]propan-1-ol
CID 168276859
2-Chloro-8-(4-fluorobenzylamino)-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
CID 12817038
8-(4-Fluorobenzyl-amino)-4-(1-oxido-thiomorpholino)-2-piperazino-pyrimido-[5,4-d]-pyrimidine
CID 12817092
4-[2-Chloro-8-(4-fluorophenyl)sulfanylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 13043384

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043566) is 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is O=S1CCN(c2nc(NCCO)nc3c(SCc4ccc(F)cc4)ncnc23)CC1.
What is the InChIKey of 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is FMVDIIJHWVSMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S2/c20-14-3-1-13(2-4-14)11-29-18-16-15(22-12-23-18)17(25-19(24-16)21-5-8-27)26-6-9-30(28)10-7-26/h1-4,12,27H,5-11H2,(H,21,24,25).
What are the key properties of 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 448.55 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(4-fluorophenyl)methylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).