tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

C19H24ClN9O4 — CID 167865195

IUPACtert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)C(=O)NNc3ncc(Cl)cn3)cn2)CC1
InChIInChI=1S/C19H24ClN9O4/c1-19(2,3)33-18(32)29-6-4-28(5-7-29)17-23-10-13(11-24-17)25-14(30)15(31)26-27-16-21-8-12(20)9-22-16/h8-11H,4-7H2,1-3H3,(H,25,30)(H,26,31)(H,21,22,27)
InChIKeyPZXUMOGYSHLPLC-UHFFFAOYSA-N
MW477.91 g/mol
LogP1.06
Rot. Bonds4

About tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167865195) has the molecular formula C19H24ClN9O4 and a molecular weight of 477.91 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167865195
Molecular FormulaC19H24ClN9O4
Molecular Weight477.91 g/mol
Exact Mass477.16
IUPAC Nametert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)C(=O)NNc3ncc(Cl)cn3)cn2)CC1
InChIInChI=1S/C19H24ClN9O4/c1-19(2,3)33-18(32)29-6-4-28(5-7-29)17-23-10-13(11-24-17)25-14(30)15(31)26-27-16-21-8-12(20)9-22-16/h8-11H,4-7H2,1-3H3,(H,25,30)(H,26,31)(H,21,22,27)
InChIKeyPZXUMOGYSHLPLC-UHFFFAOYSA-N
XLogP1.06
TPSA154.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 59464319
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CID 157454691
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
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CID 146146932
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CID 143289183
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
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CID 24959968
tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 155190318
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 167865195) is tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)C(=O)NNc3ncc(Cl)cn3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is PZXUMOGYSHLPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN9O4/c1-19(2,3)33-18(32)29-6-4-28(5-7-29)17-23-10-13(11-24-17)25-14(30)15(31)26-27-16-21-8-12(20)9-22-16/h8-11H,4-7H2,1-3H3,(H,25,30)(H,26,31)(H,21,22,27).
What are the key properties of tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 477.91 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167865195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).