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

C26H31Cl2N9O4 — CID 22142685

IUPACtert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H31Cl2N9O4/c1-26(2,3)41-25(38)36-12-10-35(11-13-36)20-15-32-24(34-22(20)17-5-4-16(27)14-18(17)28)31-9-8-30-21-7-6-19(37(39)40)23(29)33-21/h4-7,14-15H,8-13H2,1-3H3,(H3,29,30,33)(H,31,32,34)
InChIKeyDPWBFTPBPOHWSZ-UHFFFAOYSA-N
MW604.50 g/mol
LogP4.92
Rot. Bonds8

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

tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 22142685) has the molecular formula C26H31Cl2N9O4 and a molecular weight of 604.50 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]piperazine-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]piperazine-1-carboxylate
PubChem CID22142685
Molecular FormulaC26H31Cl2N9O4
Molecular Weight604.50 g/mol
Exact Mass603.19
IUPAC Nametert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H31Cl2N9O4/c1-26(2,3)41-25(38)36-12-10-35(11-13-36)20-15-32-24(34-22(20)17-5-4-16(27)14-18(17)28)31-9-8-30-21-7-6-19(37(39)40)23(29)33-21/h4-7,14-15H,8-13H2,1-3H3,(H3,29,30,33)(H,31,32,34)
InChIKeyDPWBFTPBPOHWSZ-UHFFFAOYSA-N
XLogP4.92
TPSA164.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 54.92
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]piperazine-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]piperazine-1-carboxylate (CID 22142685) is tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]piperazine-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]piperazine-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]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC1.
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]piperazine-1-carboxylate?
The InChIKey is DPWBFTPBPOHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N9O4/c1-26(2,3)41-25(38)36-12-10-35(11-13-36)20-15-32-24(34-22(20)17-5-4-16(27)14-18(17)28)31-9-8-30-21-7-6-19(37(39)40)23(29)33-21/h4-7,14-15H,8-13H2,1-3H3,(H3,29,30,33)(H,31,32,34).
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]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 604.50 g/mol, XLogP of 4.92, 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]piperazine-1-carboxylate is sourced from PubChem (CID 22142685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).