6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

C16H21N5O2S — CID 23489869

IUPAC6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H21N5O2S/c22-21(23)14-15(17-8-7-13-6-5-11-24-13)18-12-19-16(14)20-9-3-1-2-4-10-20/h5-6,11-12H,1-4,7-10H2,(H,17,18,19)
InChIKeyHIQBQOJPTYOARF-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.48
Rot. Bonds6

About 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (PubChem CID 23489869) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
PubChem CID23489869
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H21N5O2S/c22-21(23)14-15(17-8-7-13-6-5-11-24-13)18-12-19-16(14)20-9-3-1-2-4-10-20/h5-6,11-12H,1-4,7-10H2,(H,17,18,19)
InChIKeyHIQBQOJPTYOARF-UHFFFAOYSA-N
XLogP3.48
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22538518
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
N-[2-(4-methoxyphenoxy)ethyl]-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141291947
methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
CID 3859526
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (CID 23489869) is 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCc2cccs2)ncnc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The InChIKey is HIQBQOJPTYOARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c22-21(23)14-15(17-8-7-13-6-5-11-24-13)18-12-19-16(14)20-9-3-1-2-4-10-20/h5-6,11-12H,1-4,7-10H2,(H,17,18,19).
What are the key properties of 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine has a molecular weight of 347.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 23489869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).