2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine

C9H11ClN4O4S — CID 114043252

IUPAC2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine
SMILESCC1(Nc2nc(Cl)ncc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClN4O4S/c1-9(2-3-19(17,18)5-9)13-7-6(14(15)16)4-11-8(10)12-7/h4H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyFGVDNPKVXGEMDP-UHFFFAOYSA-N
MW306.73 g/mol
LogP1.03
Rot. Bonds3

About 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine

2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine (PubChem CID 114043252) has the molecular formula C9H11ClN4O4S and a molecular weight of 306.73 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine
PubChem CID114043252
Molecular FormulaC9H11ClN4O4S
Molecular Weight306.73 g/mol
Exact Mass306.02
IUPAC Name2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine
SMILESCC1(Nc2nc(Cl)ncc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClN4O4S/c1-9(2-3-19(17,18)5-9)13-7-6(14(15)16)4-11-8(10)12-7/h4H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyFGVDNPKVXGEMDP-UHFFFAOYSA-N
XLogP1.03
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine (CID 114043252) is 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine is CC1(Nc2nc(Cl)ncc2[N+](=O)[O-])CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine?
The InChIKey is FGVDNPKVXGEMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O4S/c1-9(2-3-19(17,18)5-9)13-7-6(14(15)16)4-11-8(10)12-7/h4H,2-3,5H2,1H3,(H,11,12,13).
What are the key properties of 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine?
2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine has a molecular weight of 306.73 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).