6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine

C18H21N5O4 — CID 23481020

IUPAC6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1
InChIInChI=1S/C18H21N5O4/c24-23(25)16-17(19-10-13-5-6-14-15(9-13)27-12-26-14)20-11-21-18(16)22-7-3-1-2-4-8-22/h5-6,9,11H,1-4,7-8,10,12H2,(H,19,20,21)
InChIKeyXMXVSSWZMCEYMB-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.11
Rot. Bonds5

About 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine (PubChem CID 23481020) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
PubChem CID23481020
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1
InChIInChI=1S/C18H21N5O4/c24-23(25)16-17(19-10-13-5-6-14-15(9-13)27-12-26-14)20-11-21-18(16)22-7-3-1-2-4-8-22/h5-6,9,11H,1-4,7-8,10,12H2,(H,19,20,21)
InChIKeyXMXVSSWZMCEYMB-UHFFFAOYSA-N
XLogP3.11
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.11
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

N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
CID 22542509
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3607385
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 3561814
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine (CID 23481020) is 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine?
The InChIKey is XMXVSSWZMCEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-23(25)16-17(19-10-13-5-6-14-15(9-13)27-12-26-14)20-11-21-18(16)22-7-3-1-2-4-8-22/h5-6,9,11H,1-4,7-8,10,12H2,(H,19,20,21).
What are the key properties of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine has a molecular weight of 371.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23481020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).