N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

C22H27FN4O6S — CID 54748222

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O
InChIInChI=1S/C22H27FN4O6S/c1-26-20(14-6-9-33-10-7-14)25-18(19(28)22(26)30)21(29)24-13-15-4-5-16(23)12-17(15)27-8-2-3-11-34(27,31)32/h4-5,12,14,28H,2-3,6-11,13H2,1H3,(H,24,29)
InChIKeyBWVZWKYMWWPRBX-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.38
Rot. Bonds5

About N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54748222) has the molecular formula C22H27FN4O6S and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54748222
Molecular FormulaC22H27FN4O6S
Molecular Weight494.55 g/mol
Exact Mass494.16
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O
InChIInChI=1S/C22H27FN4O6S/c1-26-20(14-6-9-33-10-7-14)25-18(19(28)22(26)30)21(29)24-13-15-4-5-16(23)12-17(15)27-8-2-3-11-34(27,31)32/h4-5,12,14,28H,2-3,6-11,13H2,1H3,(H,24,29)
InChIKeyBWVZWKYMWWPRBX-UHFFFAOYSA-N
XLogP1.38
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.38
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)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (CID 54748222) is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is BWVZWKYMWWPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O6S/c1-26-20(14-6-9-33-10-7-14)25-18(19(28)22(26)30)21(29)24-13-15-4-5-16(23)12-17(15)27-8-2-3-11-34(27,31)32/h4-5,12,14,28H,2-3,6-11,13H2,1H3,(H,24,29).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 1.38, 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)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54748222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).