tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate

C27H32F3N7O4 — CID 70319430

IUPACtert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(NC(C(=O)OC(C)(C)C)c2ccc(Nc3ncccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C27H32F3N7O4/c1-6-36(7-2)25-32-16-18(15-27(28,29)30)22(35-25)34-21(24(38)41-26(3,4)5)17-10-12-19(13-11-17)33-23-20(37(39)40)9-8-14-31-23/h8-14,16,21H,6-7,15H2,1-5H3,(H,31,33)(H,32,34,35)
InChIKeyDNOYLUGRVFLMKK-UHFFFAOYSA-N
MW575.59 g/mol
LogP5.97
Rot. Bonds11

About tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate

tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate (PubChem CID 70319430) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
PubChem CID70319430
Molecular FormulaC27H32F3N7O4
Molecular Weight575.59 g/mol
Exact Mass575.25
IUPAC Nametert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(NC(C(=O)OC(C)(C)C)c2ccc(Nc3ncccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C27H32F3N7O4/c1-6-36(7-2)25-32-16-18(15-27(28,29)30)22(35-25)34-21(24(38)41-26(3,4)5)17-10-12-19(13-11-17)33-23-20(37(39)40)9-8-14-31-23/h8-14,16,21H,6-7,15H2,1-5H3,(H,31,33)(H,32,34,35)
InChIKeyDNOYLUGRVFLMKK-UHFFFAOYSA-N
XLogP5.97
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate (CID 70319430) is tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate is CCN(CC)c1ncc(CC(F)(F)F)c(NC(C(=O)OC(C)(C)C)c2ccc(Nc3ncccc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
The InChIKey is DNOYLUGRVFLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O4/c1-6-36(7-2)25-32-16-18(15-27(28,29)30)22(35-25)34-21(24(38)41-26(3,4)5)17-10-12-19(13-11-17)33-23-20(37(39)40)9-8-14-31-23/h8-14,16,21H,6-7,15H2,1-5H3,(H,31,33)(H,32,34,35).
What are the key properties of tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate has a molecular weight of 575.59 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate is sourced from PubChem (CID 70319430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).