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

C24H18Cl2N8O8 — CID 159449059

IUPAC2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Nc2ccc3c(c2)OCCO3)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N5O6.C4HCl2N3O2/c26-25(27)14-11-21-20(23-13-2-4-16-18(10-13)31-8-6-29-16)24-19(14)22-12-1-3-15-17(9-12)30-7-5-28-15;5-3-2(9(10)11)1-7-4(6)8-3/h1-4,9-11H,5-8H2,(H2,21,22,23,24);1H
InChIKeyLTCYDFYITLVHGF-UHFFFAOYSA-N
MW617.36 g/mol
LogP5.11
Rot. Bonds6

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

2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine (PubChem CID 159449059) has the molecular formula C24H18Cl2N8O8 and a molecular weight of 617.36 g/mol. Its IUPAC name is 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine.

Molecular Properties

Compound Name2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
PubChem CID159449059
Molecular FormulaC24H18Cl2N8O8
Molecular Weight617.36 g/mol
Exact Mass616.06
IUPAC Name2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Nc2ccc3c(c2)OCCO3)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17N5O6.C4HCl2N3O2/c26-25(27)14-11-21-20(23-13-2-4-16-18(10-13)31-8-6-29-16)24-19(14)22-12-1-3-15-17(9-12)30-7-5-28-15;5-3-2(9(10)11)1-7-4(6)8-3/h1-4,9-11H,5-8H2,(H2,21,22,23,24);1H
InChIKeyLTCYDFYITLVHGF-UHFFFAOYSA-N
XLogP5.11
TPSA198.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.36
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
The IUPAC name of 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) is 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine.
What is the SMILES notation for 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
The canonical SMILES for 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine is O=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Nc2ccc3c(c2)OCCO3)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
The InChIKey is LTCYDFYITLVHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6.C4HCl2N3O2/c26-25(27)14-11-21-20(23-13-2-4-16-18(10-13)31-8-6-29-16)24-19(14)22-12-1-3-15-17(9-12)30-7-5-28-15;5-3-2(9(10)11)1-7-4(6)8-3/h1-4,9-11H,5-8H2,(H2,21,22,23,24);1H.
What are the key properties of 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine has a molecular weight of 617.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine is sourced from PubChem (CID 159449059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).