[2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone

C27H19N5O3 — CID 52943406

IUPAC[2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3ccccc3c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C27H19N5O3/c33-25(19-9-2-1-3-10-19)22-12-6-7-13-23(22)30-26-24(32(34)35)17-28-27(31-26)29-21-15-14-18-8-4-5-11-20(18)16-21/h1-17H,(H2,28,29,30,31)
InChIKeyRELFEIAFNRGAGN-UHFFFAOYSA-N
MW461.48 g/mol
LogP6.26
Rot. Bonds7

About [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone

[2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone (PubChem CID 52943406) has the molecular formula C27H19N5O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
PubChem CID52943406
Molecular FormulaC27H19N5O3
Molecular Weight461.48 g/mol
Exact Mass461.15
IUPAC Name[2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3ccccc3c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C27H19N5O3/c33-25(19-9-2-1-3-10-19)22-12-6-7-13-23(22)30-26-24(32(34)35)17-28-27(31-26)29-21-15-14-18-8-4-5-11-20(18)16-21/h1-17H,(H2,28,29,30,31)
InChIKeyRELFEIAFNRGAGN-UHFFFAOYSA-N
XLogP6.26
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.26
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-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone (CID 52943406) is [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3ccccc3c2)ncc1[N+](=O)[O-].
What is the InChIKey of [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The InChIKey is RELFEIAFNRGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O3/c33-25(19-9-2-1-3-10-19)22-12-6-7-13-23(22)30-26-24(32(34)35)17-28-27(31-26)29-21-15-14-18-8-4-5-11-20(18)16-21/h1-17H,(H2,28,29,30,31).
What are the key properties of [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
[2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone has a molecular weight of 461.48 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(naphthalen-2-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 52943406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).