4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

C21H22N4O4S — CID 23289522

IUPAC4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(NCCc3ccccc3)c3cc([N+](=O)[O-])sc3n2)CC1
InChIInChI=1S/C21H22N4O4S/c26-21(27)15-8-6-14(7-9-15)18-23-19(22-11-10-13-4-2-1-3-5-13)16-12-17(25(28)29)30-20(16)24-18/h1-5,12,14-15H,6-11H2,(H,26,27)(H,22,23,24)
InChIKeyURRIUEYAKORRHF-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.61
Rot. Bonds7

About 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 23289522) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID23289522
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(NCCc3ccccc3)c3cc([N+](=O)[O-])sc3n2)CC1
InChIInChI=1S/C21H22N4O4S/c26-21(27)15-8-6-14(7-9-15)18-23-19(22-11-10-13-4-2-1-3-5-13)16-12-17(25(28)29)30-20(16)24-18/h1-5,12,14-15H,6-11H2,(H,26,27)(H,22,23,24)
InChIKeyURRIUEYAKORRHF-UHFFFAOYSA-N
XLogP4.61
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
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'}

Analyze 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289670
6-nitro-N-(2-phenylethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460262
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289697
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289453
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289451
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289753
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
4-[4-(pyridin-3-ylmethylamino)-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
CID 69180747
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
2-cyclopropyl-4,5-dimethyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46635047
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048

Frequently Asked Questions

What is the IUPAC name of 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (CID 23289522) is 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nc(NCCc3ccccc3)c3cc([N+](=O)[O-])sc3n2)CC1.
What is the InChIKey of 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is URRIUEYAKORRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-21(27)15-8-6-14(7-9-15)18-23-19(22-11-10-13-4-2-1-3-5-13)16-12-17(25(28)29)30-20(16)24-18/h1-5,12,14-15H,6-11H2,(H,26,27)(H,22,23,24).
What are the key properties of 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23289522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).