N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

C21H26N4O6S — CID 54751383

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCn1c(C2CCOC2)nc(C(=O)NCc2ccccc2N2CCCCS2(=O)=O)c(O)c1=O
InChIInChI=1S/C21H26N4O6S/c1-24-19(15-8-10-31-13-15)23-17(18(26)21(24)28)20(27)22-12-14-6-2-3-7-16(14)25-9-4-5-11-32(25,29)30/h2-3,6-7,15,26H,4-5,8-13H2,1H3,(H,22,27)
InChIKeyAJTOXDIYJCISGF-UHFFFAOYSA-N
MW462.53 g/mol
LogP0.85
Rot. Bonds5

About N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 54751383) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
PubChem CID54751383
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCn1c(C2CCOC2)nc(C(=O)NCc2ccccc2N2CCCCS2(=O)=O)c(O)c1=O
InChIInChI=1S/C21H26N4O6S/c1-24-19(15-8-10-31-13-15)23-17(18(26)21(24)28)20(27)22-12-14-6-2-3-7-16(14)25-9-4-5-11-32(25,29)30/h2-3,6-7,15,26H,4-5,8-13H2,1H3,(H,22,27)
InChIKeyAJTOXDIYJCISGF-UHFFFAOYSA-N
XLogP0.85
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (CID 54751383) is N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is Cn1c(C2CCOC2)nc(C(=O)NCc2ccccc2N2CCCCS2(=O)=O)c(O)c1=O.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is AJTOXDIYJCISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-24-19(15-8-10-31-13-15)23-17(18(26)21(24)28)20(27)22-12-14-6-2-3-7-16(14)25-9-4-5-11-32(25,29)30/h2-3,6-7,15,26H,4-5,8-13H2,1H3,(H,22,27).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 54751383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).