N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C19H23N5O4S — CID 55380567

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCCCn1c(N)c(N(C)C(=O)CN2C(=O)CSc3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C19H23N5O4S/c1-3-4-9-23-17(20)16(18(27)21-19(23)28)22(2)14(25)10-24-12-7-5-6-8-13(12)29-11-15(24)26/h5-8H,3-4,9-11,20H2,1-2H3,(H,21,27,28)
InChIKeyPNLBLXGMUMJIAR-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.02
Rot. Bonds6

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 55380567) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID55380567
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCCCn1c(N)c(N(C)C(=O)CN2C(=O)CSc3ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C19H23N5O4S/c1-3-4-9-23-17(20)16(18(27)21-19(23)28)22(2)14(25)10-24-12-7-5-6-8-13(12)29-11-15(24)26/h5-8H,3-4,9-11,20H2,1-2H3,(H,21,27,28)
InChIKeyPNLBLXGMUMJIAR-UHFFFAOYSA-N
XLogP1.02
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18209179
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-methylacetamide
CID 55339235
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-methylacetamide
CID 55433414
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
(3S)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8918138
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 55339295
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55339175
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-thiophen-2-ylpropanamide
CID 17411815
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 26196408
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-(phenylcarbamoylamino)propanamide
CID 55339130
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119653152
3-[methyl-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanoic acid
CID 119232485

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 55380567) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is CCCCn1c(N)c(N(C)C(=O)CN2C(=O)CSc3ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is PNLBLXGMUMJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-3-4-9-23-17(20)16(18(27)21-19(23)28)22(2)14(25)10-24-12-7-5-6-8-13(12)29-11-15(24)26/h5-8H,3-4,9-11,20H2,1-2H3,(H,21,27,28).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 55380567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).