tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

C28H35Cl2N9O4 — CID 22142898

IUPACtert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35Cl2N9O4/c1-16-14-37(15-17(2)38(16)27(40)43-28(3,4)5)22-13-34-26(36-24(22)19-7-6-18(29)12-20(19)30)33-11-10-32-23-9-8-21(39(41)42)25(31)35-23/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H3,31,32,35)(H,33,34,36)
InChIKeySICDIXCRNHTJDZ-UHFFFAOYSA-N
MW632.55 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 22142898) has the molecular formula C28H35Cl2N9O4 and a molecular weight of 632.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID22142898
Molecular FormulaC28H35Cl2N9O4
Molecular Weight632.55 g/mol
Exact Mass631.22
IUPAC Nametert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35Cl2N9O4/c1-16-14-37(15-17(2)38(16)27(40)43-28(3,4)5)22-13-34-26(36-24(22)19-7-6-18(29)12-20(19)30)33-11-10-32-23-9-8-21(39(41)42)25(31)35-23/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H3,31,32,35)(H,33,34,36)
InChIKeySICDIXCRNHTJDZ-UHFFFAOYSA-N
XLogP5.69
TPSA164.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.55
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 22142898) is tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is SICDIXCRNHTJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N9O4/c1-16-14-37(15-17(2)38(16)27(40)43-28(3,4)5)22-13-34-26(36-24(22)19-7-6-18(29)12-20(19)30)33-11-10-32-23-9-8-21(39(41)42)25(31)35-23/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3,(H3,31,32,35)(H,33,34,36).
What are the key properties of tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 632.55 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 22142898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).