4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

C17H15N5O5 — CID 22528626

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N5O5/c23-22(24)15-16(18-9-12-2-1-5-25-12)19-10-20-17(15)21-11-3-4-13-14(8-11)27-7-6-26-13/h1-5,8,10H,6-7,9H2,(H2,18,19,20,21)
InChIKeySIZRGDFPLAVMHB-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.10
Rot. Bonds6

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22528626) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22528626
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N5O5/c23-22(24)15-16(18-9-12-2-1-5-25-12)19-10-20-17(15)21-11-3-4-13-14(8-11)27-7-6-26-13/h1-5,8,10H,6-7,9H2,(H2,18,19,20,21)
InChIKeySIZRGDFPLAVMHB-UHFFFAOYSA-N
XLogP3.10
TPSA124.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
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
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (CID 22528626) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccco2)ncnc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SIZRGDFPLAVMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c23-22(24)15-16(18-9-12-2-1-5-25-12)19-10-20-17(15)21-11-3-4-13-14(8-11)27-7-6-26-13/h1-5,8,10H,6-7,9H2,(H2,18,19,20,21).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 369.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22528626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).