N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C18H22N6O3 — CID 3607385

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(c2ncnc(NCc3ccc4c(c3)CCO4)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H22N6O3/c1-22-5-7-23(8-6-22)18-16(24(25)26)17(20-12-21-18)19-11-13-2-3-15-14(10-13)4-9-27-15/h2-3,10,12H,4-9,11H2,1H3,(H,19,20,21)
InChIKeyBHYCMIZAQDSEGO-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.68
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 3607385) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID3607385
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(c2ncnc(NCc3ccc4c(c3)CCO4)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H22N6O3/c1-22-5-7-23(8-6-22)18-16(24(25)26)17(20-12-21-18)19-11-13-2-3-15-14(10-13)4-9-27-15/h2-3,10,12H,4-9,11H2,1H3,(H,19,20,21)
InChIKeyBHYCMIZAQDSEGO-UHFFFAOYSA-N
XLogP1.68
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23485641
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 3607385) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CN1CCN(c2ncnc(NCc3ccc4c(c3)CCO4)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is BHYCMIZAQDSEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-22-5-7-23(8-6-22)18-16(24(25)26)17(20-12-21-18)19-11-13-2-3-15-14(10-13)4-9-27-15/h2-3,10,12H,4-9,11H2,1H3,(H,19,20,21).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 370.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3607385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).