N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide

C14H15N5O6S — CID 93233621

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
SMILESO=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N5O6S/c20-11(16-9-4-6-26(24,25)8-9)7-15-13-12(19(22)23)14(21)18-5-2-1-3-10(18)17-13/h1-3,5,9,15H,4,6-8H2,(H,16,20)/t9-/m0/s1
InChIKeyRDABXJOXKPTTDD-VIFPVBQESA-N
MW381.37 g/mol
LogP-0.68
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide (PubChem CID 93233621) has the molecular formula C14H15N5O6S and a molecular weight of 381.37 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
PubChem CID93233621
Molecular FormulaC14H15N5O6S
Molecular Weight381.37 g/mol
Exact Mass381.07
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
SMILESO=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15N5O6S/c20-11(16-9-4-6-26(24,25)8-9)7-15-13-12(19(22)23)14(21)18-5-2-1-3-10(18)17-13/h1-3,5,9,15H,4,6-8H2,(H,16,20)/t9-/m0/s1
InChIKeyRDABXJOXKPTTDD-VIFPVBQESA-N
XLogP-0.68
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
2-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[(1S)-1-cyclohexyl-3-hydroxypropyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95344783
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92864355
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 27710609

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide (CID 93233621) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide is O=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
The InChIKey is RDABXJOXKPTTDD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N5O6S/c20-11(16-9-4-6-26(24,25)8-9)7-15-13-12(19(22)23)14(21)18-5-2-1-3-10(18)17-13/h1-3,5,9,15H,4,6-8H2,(H,16,20)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide has a molecular weight of 381.37 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 93233621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).