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

C20H17N5O6 — CID 174475493

IUPAC4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine
SMILESNc1ncc([N+](=O)[O-])c(N(c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H17N5O6/c21-20-22-11-14(25(26)27)19(23-20)24(12-1-3-15-17(9-12)30-7-5-28-15)13-2-4-16-18(10-13)31-8-6-29-16/h1-4,9-11H,5-8H2,(H2,21,22,23)
InChIKeyQQBJWFAINUERFW-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.98
Rot. Bonds4

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

4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 174475493) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID174475493
Molecular FormulaC20H17N5O6
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine
SMILESNc1ncc([N+](=O)[O-])c(N(c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H17N5O6/c21-20-22-11-14(25(26)27)19(23-20)24(12-1-3-15-17(9-12)30-7-5-28-15)13-2-4-16-18(10-13)31-8-6-29-16/h1-4,9-11H,5-8H2,(H2,21,22,23)
InChIKeyQQBJWFAINUERFW-UHFFFAOYSA-N
XLogP2.98
TPSA135.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 139125077
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933
2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine
CID 174489221
12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 11058876
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 159449059
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
CID 24561546
5-nitro-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 4057749
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
N-methyl-N-oxido-2,3-dihydro-1,4-benzodioxin-6-amine
CID 163777810
4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80771958

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine (CID 174475493) is 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine is Nc1ncc([N+](=O)[O-])c(N(c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is QQBJWFAINUERFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6/c21-20-22-11-14(25(26)27)19(23-20)24(12-1-3-15-17(9-12)30-7-5-28-15)13-2-4-16-18(10-13)31-8-6-29-16/h1-4,9-11H,5-8H2,(H2,21,22,23).
What are the key properties of 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine?
4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 423.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 174475493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).