6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine

C18H21N5O4 — CID 23489743

IUPAC6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1N1CCCCCC1
InChIInChI=1S/C18H21N5O4/c24-23(25)16-17(19-12-20-18(16)22-7-3-1-2-4-8-22)21-13-5-6-14-15(11-13)27-10-9-26-14/h5-6,11-12H,1-4,7-10H2,(H,19,20,21)
InChIKeyJQFSROMNKOSIRI-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.28
Rot. Bonds4

About 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine (PubChem CID 23489743) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
PubChem CID23489743
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1N1CCCCCC1
InChIInChI=1S/C18H21N5O4/c24-23(25)16-17(19-12-20-18(16)22-7-3-1-2-4-8-22)21-13-5-6-14-15(11-13)27-10-9-26-14/h5-6,11-12H,1-4,7-10H2,(H,19,20,21)
InChIKeyJQFSROMNKOSIRI-UHFFFAOYSA-N
XLogP3.28
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.28
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492445
ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22530619
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine (CID 23489743) is 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
The InChIKey is JQFSROMNKOSIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-23(25)16-17(19-12-20-18(16)22-7-3-1-2-4-8-22)21-13-5-6-14-15(11-13)27-10-9-26-14/h5-6,11-12H,1-4,7-10H2,(H,19,20,21).
What are the key properties of 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine has a molecular weight of 371.40 g/mol, XLogP of 3.28, 4 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23489743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).