N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine

C20H16N4O2S — CID 146096742

IUPACN-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCC(c3ccccc3)c3ccccc3)ncnc2s1
InChIInChI=1S/C20H16N4O2S/c25-24(26)18-11-16-19(22-13-23-20(16)27-18)21-12-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2,(H,21,22,23)
InChIKeyHNNKQCFERXVEIT-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.84
Rot. Bonds6

About N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine

N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine (PubChem CID 146096742) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine
PubChem CID146096742
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC NameN-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCC(c3ccccc3)c3ccccc3)ncnc2s1
InChIInChI=1S/C20H16N4O2S/c25-24(26)18-11-16-19(22-13-23-20(16)27-18)21-12-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2,(H,21,22,23)
InChIKeyHNNKQCFERXVEIT-UHFFFAOYSA-N
XLogP4.84
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
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

(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 9280950
6-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 146125546
N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 142684119
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
N-(2,2-dimethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783172
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
6-nitro-N-(2-phenylethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460262
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
1-(4-benzhydrylpiperazin-1-yl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081494
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine (CID 146096742) is N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cc2c(NCC(c3ccccc3)c3ccccc3)ncnc2s1.
What is the InChIKey of N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HNNKQCFERXVEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-24(26)18-11-16-19(22-13-23-20(16)27-18)21-12-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2,(H,21,22,23).
What are the key properties of N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine?
N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine has a molecular weight of 376.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146096742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).