1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea

C22H21N7O5 — CID 66971578

IUPAC1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)Nc1cc(N2CC(c3ccccc3)OC2=O)ccn1
InChIInChI=1S/C22H21N7O5/c30-21(25-11-10-24-19-7-6-17(13-26-19)29(32)33)27-20-12-16(8-9-23-20)28-14-18(34-22(28)31)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H,24,26)(H2,23,25,27,30)
InChIKeyLDKVOXZIVPVPKM-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea

1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea (PubChem CID 66971578) has the molecular formula C22H21N7O5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea
PubChem CID66971578
Molecular FormulaC22H21N7O5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)Nc1cc(N2CC(c3ccccc3)OC2=O)ccn1
InChIInChI=1S/C22H21N7O5/c30-21(25-11-10-24-19-7-6-17(13-26-19)29(32)33)27-20-12-16(8-9-23-20)28-14-18(34-22(28)31)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H,24,26)(H2,23,25,27,30)
InChIKeyLDKVOXZIVPVPKM-UHFFFAOYSA-N
XLogP3.32
TPSA151.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea (CID 66971578) is 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea is O=C(NCCNc1ccc([N+](=O)[O-])cn1)Nc1cc(N2CC(c3ccccc3)OC2=O)ccn1.
What is the InChIKey of 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea?
The InChIKey is LDKVOXZIVPVPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O5/c30-21(25-11-10-24-19-7-6-17(13-26-19)29(32)33)27-20-12-16(8-9-23-20)28-14-18(34-22(28)31)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H,24,26)(H2,23,25,27,30).
What are the key properties of 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea?
1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea has a molecular weight of 463.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3-[4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-2-pyridinyl]urea is sourced from PubChem (CID 66971578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).