1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C20H17N5O5 — CID 23486115

IUPAC1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O5/c1-12(26)13-3-2-4-14(9-13)23-19-18(25(27)28)20(22-11-21-19)24-15-5-6-16-17(10-15)30-8-7-29-16/h2-6,9-11H,7-8H2,1H3,(H2,21,22,23,24)
InChIKeyPMDVBACRAUWGAS-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.85
Rot. Bonds6

About 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23486115) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID23486115
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O5/c1-12(26)13-3-2-4-14(9-13)23-19-18(25(27)28)20(22-11-21-19)24-15-5-6-16-17(10-15)30-8-7-29-16/h2-6,9-11H,7-8H2,1H3,(H2,21,22,23,24)
InChIKeyPMDVBACRAUWGAS-UHFFFAOYSA-N
XLogP3.85
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.85
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'}

Analyze 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
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-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528626

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 23486115) is 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is PMDVBACRAUWGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-12(26)13-3-2-4-14(9-13)23-19-18(25(27)28)20(22-11-21-19)24-15-5-6-16-17(10-15)30-8-7-29-16/h2-6,9-11H,7-8H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 407.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23486115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).