2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid

C25H19F2N7O5 — CID 139990831

IUPAC2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N7O5/c26-14-5-7-18(19(27)11-14)22-20(32-23(35)16-3-1-2-4-17(16)24(36)37)13-31-25(33-22)29-10-9-28-21-8-6-15(12-30-21)34(38)39/h1-8,11-13H,9-10H2,(H,28,30)(H,32,35)(H,36,37)(H,29,31,33)
InChIKeyXTWRWNRFJNIRFG-UHFFFAOYSA-N
MW535.47 g/mol
LogP4.20
Rot. Bonds10

About 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid

2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid (PubChem CID 139990831) has the molecular formula C25H19F2N7O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid
PubChem CID139990831
Molecular FormulaC25H19F2N7O5
Molecular Weight535.47 g/mol
Exact Mass535.14
IUPAC Name2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N7O5/c26-14-5-7-18(19(27)11-14)22-20(32-23(35)16-3-1-2-4-17(16)24(36)37)13-31-25(33-22)29-10-9-28-21-8-6-15(12-30-21)34(38)39/h1-8,11-13H,9-10H2,(H,28,30)(H,32,35)(H,36,37)(H,29,31,33)
InChIKeyXTWRWNRFJNIRFG-UHFFFAOYSA-N
XLogP4.20
TPSA172.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid (CID 139990831) is 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(F)cc1F.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid?
The InChIKey is XTWRWNRFJNIRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O5/c26-14-5-7-18(19(27)11-14)22-20(32-23(35)16-3-1-2-4-17(16)24(36)37)13-31-25(33-22)29-10-9-28-21-8-6-15(12-30-21)34(38)39/h1-8,11-13H,9-10H2,(H,28,30)(H,32,35)(H,36,37)(H,29,31,33).
What are the key properties of 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid?
2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid has a molecular weight of 535.47 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 139990831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).