1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol

C19H31N7O2S2 — CID 11248002

IUPAC1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol
SMILESCCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(NCC(C)O)nc12
InChIInChI=1S/C19H31N7O2S2/c1-4-25(5-2)6-9-29-18-16-15(21-13-22-18)17(26-7-10-30(28)11-8-26)24-19(23-16)20-12-14(3)27/h13-14,27H,4-12H2,1-3H3,(H,20,23,24)
InChIKeyHSGLDQAAVKVGAP-UHFFFAOYSA-N
MW453.64 g/mol
LogP1.22
Rot. Bonds10

About 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol

1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 11248002) has the molecular formula C19H31N7O2S2 and a molecular weight of 453.64 g/mol. Its IUPAC name is 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID11248002
Molecular FormulaC19H31N7O2S2
Molecular Weight453.64 g/mol
Exact Mass453.20
IUPAC Name1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol
SMILESCCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(NCC(C)O)nc12
InChIInChI=1S/C19H31N7O2S2/c1-4-25(5-2)6-9-29-18-16-15(21-13-22-18)17(26-7-10-30(28)11-8-26)24-19(23-16)20-12-14(3)27/h13-14,27H,4-12H2,1-3H3,(H,20,23,24)
InChIKeyHSGLDQAAVKVGAP-UHFFFAOYSA-N
XLogP1.22
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol (CID 11248002) is 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol is CCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(NCC(C)O)nc12.
What is the InChIKey of 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is HSGLDQAAVKVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O2S2/c1-4-25(5-2)6-9-29-18-16-15(21-13-22-18)17(26-7-10-30(28)11-8-26)24-19(23-16)20-12-14(3)27/h13-14,27H,4-12H2,1-3H3,(H,20,23,24).
What are the key properties of 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol?
1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 453.64 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[2-(diethylamino)ethylsulfanyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 11248002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).