tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate

C13H18ClN5O4 — CID 21477639

IUPACtert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18ClN5O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3
InChIKeySIEVKGIBOLXNCK-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 21477639) has the molecular formula C13H18ClN5O4 and a molecular weight of 343.77 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID21477639
Molecular FormulaC13H18ClN5O4
Molecular Weight343.77 g/mol
Exact Mass343.10
IUPAC Nametert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18ClN5O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3
InChIKeySIEVKGIBOLXNCK-UHFFFAOYSA-N
XLogP2.10
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
CID 87602022
tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 165495551
tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933626
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
CID 63161766
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
4-chloro-6-(4-ethoxypiperidin-1-yl)-5-nitropyrimidine
CID 62100534
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate (CID 21477639) is tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is SIEVKGIBOLXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21477639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).