[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone

C26H21N5O3 — CID 52947076

IUPAC[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC3)ncc1[N+](=O)[O-]
InChIInChI=1S/C26H21N5O3/c32-24(18-7-2-1-3-8-18)21-11-4-5-12-22(21)29-25-23(31(33)34)16-27-26(30-25)28-20-14-13-17-9-6-10-19(17)15-20/h1-5,7-8,11-16H,6,9-10H2,(H2,27,28,29,30)
InChIKeyMJXSZJORWUAZJM-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.59
Rot. Bonds7

About [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone

[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone (PubChem CID 52947076) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
PubChem CID52947076
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC3)ncc1[N+](=O)[O-]
InChIInChI=1S/C26H21N5O3/c32-24(18-7-2-1-3-8-18)21-11-4-5-12-22(21)29-25-23(31(33)34)16-27-26(30-25)28-20-14-13-17-9-6-10-19(17)15-20/h1-5,7-8,11-16H,6,9-10H2,(H2,27,28,29,30)
InChIKeyMJXSZJORWUAZJM-UHFFFAOYSA-N
XLogP5.59
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone (CID 52947076) is [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC3)ncc1[N+](=O)[O-].
What is the InChIKey of [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The InChIKey is MJXSZJORWUAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-24(18-7-2-1-3-8-18)21-11-4-5-12-22(21)29-25-23(31(33)34)16-27-26(30-25)28-20-14-13-17-9-6-10-19(17)15-20/h1-5,7-8,11-16H,6,9-10H2,(H2,27,28,29,30).
What are the key properties of [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
[2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone has a molecular weight of 451.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,3-dihydro-1H-inden-5-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 52947076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).