[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C23H34N4O4S — CID 58168714

IUPAC[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)c1nc(NC23CC4CC(CC(O)(C4)C2)C3)ncc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H34N4O4S/c1-21(2,3)18-17(19(28)27-4-6-32(30,31)7-5-27)13-24-20(25-18)26-22-9-15-8-16(10-22)12-23(29,11-15)14-22/h13,15-16,29H,4-12,14H2,1-3H3,(H,24,25,26)
InChIKeyHEMKPSXNFFJECD-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.14
Rot. Bonds3

About [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58168714) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID58168714
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)c1nc(NC23CC4CC(CC(O)(C4)C2)C3)ncc1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H34N4O4S/c1-21(2,3)18-17(19(28)27-4-6-32(30,31)7-5-27)13-24-20(25-18)26-22-9-15-8-16(10-22)12-23(29,11-15)14-22/h13,15-16,29H,4-12,14H2,1-3H3,(H,24,25,26)
InChIKeyHEMKPSXNFFJECD-UHFFFAOYSA-N
XLogP2.14
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 58168714) is [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC(C)(C)c1nc(NC23CC4CC(CC(O)(C4)C2)C3)ncc1C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HEMKPSXNFFJECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-21(2,3)18-17(19(28)27-4-6-32(30,31)7-5-27)13-24-20(25-18)26-22-9-15-8-16(10-22)12-23(29,11-15)14-22/h13,15-16,29H,4-12,14H2,1-3H3,(H,24,25,26).
What are the key properties of [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 462.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[(3-hydroxy-1-adamantyl)amino]pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58168714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).