[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H27N5O6S — CID 16506037

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O6S/c1-3-5-9-26(18-19(23)27(8-4-2)22(32)25-20(18)30)17(29)11-33-21(31)13-6-7-15-14(10-13)24-16(28)12-34-15/h6-7,10H,3-5,8-9,11-12,23H2,1-2H3,(H,24,28)(H,25,30,32)
InChIKeyRYKFSFKUINLTRS-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.56
Rot. Bonds9

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506037) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506037
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O6S/c1-3-5-9-26(18-19(23)27(8-4-2)22(32)25-20(18)30)17(29)11-33-21(31)13-6-7-15-14(10-13)24-16(28)12-34-15/h6-7,10H,3-5,8-9,11-12,23H2,1-2H3,(H,24,28)(H,25,30,32)
InChIKeyRYKFSFKUINLTRS-UHFFFAOYSA-N
XLogP1.56
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-bromobenzoate
CID 2650940
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-butylbenzoate
CID 43018169
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-cyanobenzoate
CID 16522673
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575793
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 16512677
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 30307006
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526042
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-methylpropanoate
CID 7782512
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540237
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 4856558
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16515152

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506037) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is RYKFSFKUINLTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-3-5-9-26(18-19(23)27(8-4-2)22(32)25-20(18)30)17(29)11-33-21(31)13-6-7-15-14(10-13)24-16(28)12-34-15/h6-7,10H,3-5,8-9,11-12,23H2,1-2H3,(H,24,28)(H,25,30,32).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).