benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C26H21N7O4 — CID 22142397

IUPACbenzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H21N7O4/c27-14-18-6-8-20(9-7-18)24-22(25(34)37-17-19-4-2-1-3-5-19)16-31-26(32-24)29-13-12-28-23-11-10-21(15-30-23)33(35)36/h1-11,15-16H,12-13,17H2,(H,28,30)(H,29,31,32)
InChIKeyDRGKTEHJMLKVPQ-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.20
Rot. Bonds10

About benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142397) has the molecular formula C26H21N7O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142397
Molecular FormulaC26H21N7O4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Namebenzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H21N7O4/c27-14-18-6-8-20(9-7-18)24-22(25(34)37-17-19-4-2-1-3-5-19)16-31-26(32-24)29-13-12-28-23-11-10-21(15-30-23)33(35)36/h1-11,15-16H,12-13,17H2,(H,28,30)(H,29,31,32)
InChIKeyDRGKTEHJMLKVPQ-UHFFFAOYSA-N
XLogP4.20
TPSA155.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142397) is benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is DRGKTEHJMLKVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O4/c27-14-18-6-8-20(9-7-18)24-22(25(34)37-17-19-4-2-1-3-5-19)16-31-26(32-24)29-13-12-28-23-11-10-21(15-30-23)33(35)36/h1-11,15-16H,12-13,17H2,(H,28,30)(H,29,31,32).
What are the key properties of benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).