6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine

C12H11ClN4O2S — CID 106194072

IUPAC6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCc1cc2c(s1)CCC2
InChIInChI=1S/C12H11ClN4O2S/c13-11-10(17(18)19)12(16-6-15-11)14-5-8-4-7-2-1-3-9(7)20-8/h4,6H,1-3,5H2,(H,14,15,16)
InChIKeyIFTVDAILBHHKCL-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.20
Rot. Bonds4

About 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine

6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine (PubChem CID 106194072) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
PubChem CID106194072
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCc1cc2c(s1)CCC2
InChIInChI=1S/C12H11ClN4O2S/c13-11-10(17(18)19)12(16-6-15-11)14-5-8-4-7-2-1-3-9(7)20-8/h4,6H,1-3,5H2,(H,14,15,16)
InChIKeyIFTVDAILBHHKCL-UHFFFAOYSA-N
XLogP3.20
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.20
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'}

Analyze 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine with MolForge

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Related Compounds

6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 65245310
5-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 115469621
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101050
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 61209142
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2-nitrobenzonitrile
CID 104717738
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115595646
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 79238315
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine (CID 106194072) is 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1NCc1cc2c(s1)CCC2.
What is the InChIKey of 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine?
The InChIKey is IFTVDAILBHHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c13-11-10(17(18)19)12(16-6-15-11)14-5-8-4-7-2-1-3-9(7)20-8/h4,6H,1-3,5H2,(H,14,15,16).
What are the key properties of 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine has a molecular weight of 310.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 106194072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).