tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate

C26H30Cl2N8O4 — CID 22142789

IUPACtert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H30Cl2N8O4/c1-26(2,3)40-25(37)35-12-10-34(11-13-35)21-16-32-24(33-23(21)19-6-4-17(27)14-20(19)28)30-9-8-29-22-7-5-18(15-31-22)36(38)39/h4-7,14-16H,8-13H2,1-3H3,(H,29,31)(H,30,32,33)
InChIKeyCBMPUBBBAMWYHJ-UHFFFAOYSA-N
MW589.48 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 22142789) has the molecular formula C26H30Cl2N8O4 and a molecular weight of 589.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID22142789
Molecular FormulaC26H30Cl2N8O4
Molecular Weight589.48 g/mol
Exact Mass588.18
IUPAC Nametert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H30Cl2N8O4/c1-26(2,3)40-25(37)35-12-10-34(11-13-35)21-16-32-24(33-23(21)19-6-4-17(27)14-20(19)28)30-9-8-29-22-7-5-18(15-31-22)36(38)39/h4-7,14-16H,8-13H2,1-3H3,(H,29,31)(H,30,32,33)
InChIKeyCBMPUBBBAMWYHJ-UHFFFAOYSA-N
XLogP5.33
TPSA138.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 55.33
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 tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate (CID 22142789) is tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is CBMPUBBBAMWYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N8O4/c1-26(2,3)40-25(37)35-12-10-34(11-13-35)21-16-32-24(33-23(21)19-6-4-17(27)14-20(19)28)30-9-8-29-22-7-5-18(15-31-22)36(38)39/h4-7,14-16H,8-13H2,1-3H3,(H,29,31)(H,30,32,33).
What are the key properties of tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 589.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22142789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).