tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate

C16H24Cl2N6O2 — CID 88863307

IUPACtert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1c(Cl)nc(Cl)nc1NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24Cl2N6O2/c1-16(2,3)26-15(25)24-8-6-23(7-9-24)5-4-20-13-11(10-19)12(17)21-14(18)22-13/h10,19H,4-9H2,1-3H3,(H,20,21,22)/b19-10+
InChIKeyACGVZACKBFXRIQ-VXLYETTFSA-N
MW403.31 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 88863307) has the molecular formula C16H24Cl2N6O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate
PubChem CID88863307
Molecular FormulaC16H24Cl2N6O2
Molecular Weight403.31 g/mol
Exact Mass402.13
IUPAC Nametert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1c(Cl)nc(Cl)nc1NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24Cl2N6O2/c1-16(2,3)26-15(25)24-8-6-23(7-9-24)5-4-20-13-11(10-19)12(17)21-14(18)22-13/h10,19H,4-9H2,1-3H3,(H,20,21,22)/b19-10+
InChIKeyACGVZACKBFXRIQ-VXLYETTFSA-N
XLogP2.75
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270352
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate
CID 66749627
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 153291318
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate (CID 88863307) is tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate is [H]/N=C/c1c(Cl)nc(Cl)nc1NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is ACGVZACKBFXRIQ-VXLYETTFSA-N. The full InChI is InChI=1S/C16H24Cl2N6O2/c1-16(2,3)26-15(25)24-8-6-23(7-9-24)5-4-20-13-11(10-19)12(17)21-14(18)22-13/h10,19H,4-9H2,1-3H3,(H,20,21,22)/b19-10+.
What are the key properties of tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 403.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2,6-dichloro-5-methanimidoylpyrimidin-4-yl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 88863307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).