CID 142926695

C19H22N7O5S+ — CID 142926695

IUPAC—
SMILESCc1noc(C2CCN(c3ncnc(Nc4ccc([S+](C)(=O)O)cc4)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H21N7O5S/c1-12-22-19(31-24-12)13-7-9-25(10-8-13)18-16(26(27)28)17(20-11-21-18)23-14-3-5-15(6-4-14)32(2,29)30/h3-6,11,13H,7-10H2,1-2H3,(H-,20,21,23,29,30)/p+1
InChIKeyXJLRKHHKEZAFRR-UHFFFAOYSA-O
MW460.50 g/mol
LogP3.17
Rot. Bonds6

About CID 142926695

CID 142926695 (PubChem CID 142926695) has the molecular formula C19H22N7O5S+ and a molecular weight of 460.50 g/mol.

Molecular Properties

Compound NameCID 142926695
PubChem CID142926695
Molecular FormulaC19H22N7O5S+
Molecular Weight460.50 g/mol
Exact Mass460.14
IUPAC Name—
SMILESCc1noc(C2CCN(c3ncnc(Nc4ccc([S+](C)(=O)O)cc4)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H21N7O5S/c1-12-22-19(31-24-12)13-7-9-25(10-8-13)18-16(26(27)28)17(20-11-21-18)23-14-3-5-15(6-4-14)32(2,29)30/h3-6,11,13H,7-10H2,1-2H3,(H-,20,21,23,29,30)/p+1
InChIKeyXJLRKHHKEZAFRR-UHFFFAOYSA-O
XLogP3.17
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 25053111
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
5-methyl-N-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23478920
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715

Frequently Asked Questions

What is the IUPAC name of CID 142926695?
The IUPAC name of CID 142926695 (CID 142926695) is not available.
What is the SMILES notation for CID 142926695?
The canonical SMILES for CID 142926695 is Cc1noc(C2CCN(c3ncnc(Nc4ccc([S+](C)(=O)O)cc4)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of CID 142926695?
The InChIKey is XJLRKHHKEZAFRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N7O5S/c1-12-22-19(31-24-12)13-7-9-25(10-8-13)18-16(26(27)28)17(20-11-21-18)23-14-3-5-15(6-4-14)32(2,29)30/h3-6,11,13H,7-10H2,1-2H3,(H-,20,21,23,29,30)/p+1.
What are the key properties of CID 142926695?
CID 142926695 has a molecular weight of 460.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142926695 is sourced from PubChem (CID 142926695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).