4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

C18H19N5O3S — CID 133340855

IUPAC4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C18H19N5O3S/c1-26-11-13-10-14(23(24)25)2-3-16(13)21-5-7-22(8-6-21)18-17-15(4-9-27-17)19-12-20-18/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyLPQLPKTUBQDFIL-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 133340855) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID133340855
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C18H19N5O3S/c1-26-11-13-10-14(23(24)25)2-3-16(13)21-5-7-22(8-6-21)18-17-15(4-9-27-17)19-12-20-18/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyLPQLPKTUBQDFIL-UHFFFAOYSA-N
XLogP3.07
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
CID 133437975
1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
CID 133348234
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 133333579
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
2-(2-methoxyethylamino)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119884684
4-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 138008494
N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
CID 133418133
N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
CID 97098495
4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 63392635

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (CID 133340855) is 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is COCc1cc([N+](=O)[O-])ccc1N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is LPQLPKTUBQDFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-26-11-13-10-14(23(24)25)2-3-16(13)21-5-7-22(8-6-21)18-17-15(4-9-27-17)19-12-20-18/h2-4,9-10,12H,5-8,11H2,1H3.
What are the key properties of 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 385.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 133340855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).