2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole

C17H16N6O2S2 — CID 133309572

IUPAC2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESCc1cc(Sc2nnc(N3CCCC3)s2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H16N6O2S2/c1-11-9-14(26-17-21-20-16(27-17)22-7-2-3-8-22)19-15(18-11)12-5-4-6-13(10-12)23(24)25/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyJQXYDSFDINALFR-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.96
Rot. Bonds5

About 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole

2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole (PubChem CID 133309572) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
PubChem CID133309572
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESCc1cc(Sc2nnc(N3CCCC3)s2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H16N6O2S2/c1-11-9-14(26-17-21-20-16(27-17)22-7-2-3-8-22)19-15(18-11)12-5-4-6-13(10-12)23(24)25/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyJQXYDSFDINALFR-UHFFFAOYSA-N
XLogP3.96
TPSA97.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
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

4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 133301707
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole (CID 133309572) is 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole is Cc1cc(Sc2nnc(N3CCCC3)s2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The InChIKey is JQXYDSFDINALFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-11-9-14(26-17-21-20-16(27-17)22-7-2-3-8-22)19-15(18-11)12-5-4-6-13(10-12)23(24)25/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole has a molecular weight of 400.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133309572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).