1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one

C14H15N5O3 — CID 154371838

IUPAC1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one
SMILESCC(=O)CNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O3/c1-10(20)7-15-13-12(19(21)22)9-17-14(18-13)16-8-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyFTATULAHBJRHDA-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.00
Rot. Bonds7

About 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one

1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one (PubChem CID 154371838) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one
PubChem CID154371838
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one
SMILESCC(=O)CNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O3/c1-10(20)7-15-13-12(19(21)22)9-17-14(18-13)16-8-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyFTATULAHBJRHDA-UHFFFAOYSA-N
XLogP2.00
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one (CID 154371838) is 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one is CC(=O)CNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one?
The InChIKey is FTATULAHBJRHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-10(20)7-15-13-12(19(21)22)9-17-14(18-13)16-8-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one?
1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one has a molecular weight of 301.31 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzylamino)-5-nitropyrimidin-4-yl]amino]propan-2-one is sourced from PubChem (CID 154371838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).