2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C10H11ClN4O3S — CID 114236001

IUPAC2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nc(Cl)ncc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C10H11ClN4O3S/c11-10-12-5-7(15(17)18)9(13-10)19-6-8(16)14-3-1-2-4-14/h5H,1-4,6H2
InChIKeyNDRQTVKYXXNFLI-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.75
Rot. Bonds4

About 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 114236001) has the molecular formula C10H11ClN4O3S and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID114236001
Molecular FormulaC10H11ClN4O3S
Molecular Weight302.74 g/mol
Exact Mass302.02
IUPAC Name2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nc(Cl)ncc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C10H11ClN4O3S/c11-10-12-5-7(15(17)18)9(13-10)19-6-8(16)14-3-1-2-4-14/h5H,1-4,6H2
InChIKeyNDRQTVKYXXNFLI-UHFFFAOYSA-N
XLogP1.75
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
1-(azepan-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 4079917
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 114236383
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
CID 114044801
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 114236001) is 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1nc(Cl)ncc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is NDRQTVKYXXNFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3S/c11-10-12-5-7(15(17)18)9(13-10)19-6-8(16)14-3-1-2-4-14/h5H,1-4,6H2.
What are the key properties of 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 302.74 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114236001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).