tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate

C26H29ClN6O6 — CID 67128642

IUPACtert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(34)32-12-10-31(11-13-32)17-8-9-21(22(15-17)37-4)29-24-28-16-20(27)23(30-24)38-19-7-5-6-18(14-19)33(35)36/h5-9,14-16H,10-13H2,1-4H3,(H,28,29,30)
InChIKeyZCRKXEYSVBCIJS-UHFFFAOYSA-N
MW557.01 g/mol
LogP5.64
Rot. Bonds7

About tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 67128642) has the molecular formula C26H29ClN6O6 and a molecular weight of 557.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID67128642
Molecular FormulaC26H29ClN6O6
Molecular Weight557.01 g/mol
Exact Mass556.18
IUPAC Nametert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(34)32-12-10-31(11-13-32)17-8-9-21(22(15-17)37-4)29-24-28-16-20(27)23(30-24)38-19-7-5-6-18(14-19)33(35)36/h5-9,14-16H,10-13H2,1-4H3,(H,28,29,30)
InChIKeyZCRKXEYSVBCIJS-UHFFFAOYSA-N
XLogP5.64
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
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 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159554290
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 58407962
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate (CID 67128642) is tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is ZCRKXEYSVBCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(34)32-12-10-31(11-13-32)17-8-9-21(22(15-17)37-4)29-24-28-16-20(27)23(30-24)38-19-7-5-6-18(14-19)33(35)36/h5-9,14-16H,10-13H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 557.01 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).