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

C20H24N6O2S2 — CID 13043590

IUPAC2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(SCCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C20H24N6O2S2/c27-10-7-21-20-24-17-16(18(25-20)26-8-12-30(28)13-9-26)22-14-23-19(17)29-11-6-15-4-2-1-3-5-15/h1-5,14,27H,6-13H2,(H,21,24,25)
InChIKeyJNKVZHGPWHMAKO-UHFFFAOYSA-N
MW444.59 g/mol
LogP1.73
Rot. Bonds8

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

2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043590) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043590
Molecular FormulaC20H24N6O2S2
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESO=S1CCN(c2nc(NCCO)nc3c(SCCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C20H24N6O2S2/c27-10-7-21-20-24-17-16(18(25-20)26-8-12-30(28)13-9-26)22-14-23-19(17)29-11-6-15-4-2-1-3-5-15/h1-5,14,27H,6-13H2,(H,21,24,25)
InChIKeyJNKVZHGPWHMAKO-UHFFFAOYSA-N
XLogP1.73
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol
CID 13043438
2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 57100312
2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043501
2-[[8-(azepan-1-yl)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043524
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-piperidin-1-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043517
4-(2-chloro-8-propylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 13043366
4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 13043412
2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043489
8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine
CID 13043468
2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine
CID 13043377
2-[[4-(2-phenylethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
CID 23872858
4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine
CID 13043370

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043590) is 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is O=S1CCN(c2nc(NCCO)nc3c(SCCc4ccccc4)ncnc23)CC1.
What is the InChIKey of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is JNKVZHGPWHMAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c27-10-7-21-20-24-17-16(18(25-20)26-8-12-30(28)13-9-26)22-14-23-19(17)29-11-6-15-4-2-1-3-5-15/h1-5,14,27H,6-13H2,(H,21,24,25).
What are the key properties of 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 444.59 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).