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

C19H24N6O3S2 — CID 57100312

IUPAC2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESOCCNc1nc(N2CCS(O)(O)CC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C19H24N6O3S2/c26-9-6-20-19-23-16-15(17(24-19)25-7-10-30(27,28)11-8-25)21-13-22-18(16)29-12-14-4-2-1-3-5-14/h1-5,13,26-28H,6-12H2,(H,20,23,24)
InChIKeyATGLIATWTAJIKX-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.69
Rot. Bonds7

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

2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 57100312) has the molecular formula C19H24N6O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID57100312
Molecular FormulaC19H24N6O3S2
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESOCCNc1nc(N2CCS(O)(O)CC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C19H24N6O3S2/c26-9-6-20-19-23-16-15(17(24-19)25-7-10-30(27,28)11-8-25)21-13-22-18(16)29-12-14-4-2-1-3-5-14/h1-5,13,26-28H,6-12H2,(H,20,23,24)
InChIKeyATGLIATWTAJIKX-UHFFFAOYSA-N
XLogP2.69
TPSA127.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 57100312) is 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is OCCNc1nc(N2CCS(O)(O)CC2)c2ncnc(SCc3ccccc3)c2n1.
What is the InChIKey of 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is ATGLIATWTAJIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S2/c26-9-6-20-19-23-16-15(17(24-19)25-7-10-30(27,28)11-8-25)21-13-22-18(16)29-12-14-4-2-1-3-5-14/h1-5,13,26-28H,6-12H2,(H,20,23,24).
What are the key properties of 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 448.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 57100312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).