1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea

C14H13N5O6S — CID 167876709

IUPAC1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea
SMILESO=C1CS(=O)(=O)c2cc(NC(=O)NCc3cc(=O)[nH]c(=O)[nH]3)ccc2N1
InChIInChI=1S/C14H13N5O6S/c20-11-4-8(17-14(23)19-11)5-15-13(22)16-7-1-2-9-10(3-7)26(24,25)6-12(21)18-9/h1-4H,5-6H2,(H,18,21)(H2,15,16,22)(H2,17,19,20,23)
InChIKeyLEMQAKBHQGDVKW-UHFFFAOYSA-N
MW379.35 g/mol
LogP-0.89
Rot. Bonds3

About 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea

1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea (PubChem CID 167876709) has the molecular formula C14H13N5O6S and a molecular weight of 379.35 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea.

Molecular Properties

Compound Name1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea
PubChem CID167876709
Molecular FormulaC14H13N5O6S
Molecular Weight379.35 g/mol
Exact Mass379.06
IUPAC Name1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea
SMILESO=C1CS(=O)(=O)c2cc(NC(=O)NCc3cc(=O)[nH]c(=O)[nH]3)ccc2N1
InChIInChI=1S/C14H13N5O6S/c20-11-4-8(17-14(23)19-11)5-15-13(22)16-7-1-2-9-10(3-7)26(24,25)6-12(21)18-9/h1-4H,5-6H2,(H,18,21)(H2,15,16,22)(H2,17,19,20,23)
InChIKeyLEMQAKBHQGDVKW-UHFFFAOYSA-N
XLogP-0.89
TPSA170.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
CID 138056946
2-(1-ethenylcyclohexyl)-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)acetamide
CID 166256774
2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
CID 154848375
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide
CID 167925519
N-(4-acetamidophenyl)-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide
CID 110700119
6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 59150138
1-(3,4-dichlorophenyl)-3-(2,4-dioxo-1H-pyrimidin-6-yl)urea
CID 27102156
1-(3-methylphenyl)-3-[(6-oxo-1H-pyridin-2-yl)methyl]urea
CID 75444052
6-(methylaminomethyl)-1H-pyrimidine-2,4-dione
CID 60641297
4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid
CID 122079384
N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide
CID 166278449

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea?
The IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea (CID 167876709) is 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea.
What is the SMILES notation for 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea?
The canonical SMILES for 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea is O=C1CS(=O)(=O)c2cc(NC(=O)NCc3cc(=O)[nH]c(=O)[nH]3)ccc2N1.
What is the InChIKey of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea?
The InChIKey is LEMQAKBHQGDVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O6S/c20-11-4-8(17-14(23)19-11)5-15-13(22)16-7-1-2-9-10(3-7)26(24,25)6-12(21)18-9/h1-4H,5-6H2,(H,18,21)(H2,15,16,22)(H2,17,19,20,23).
What are the key properties of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea?
1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea has a molecular weight of 379.35 g/mol, XLogP of -0.89, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea is sourced from PubChem (CID 167876709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).