tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate

C14H19ClN4O3 — CID 86664519

IUPACtert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12(20)10-8-11(15)17-9-16-10/h8-9H,4-7H2,1-3H3
InChIKeyRQPLOOSPSNZGAY-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.82
Rot. Bonds1

About tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate (PubChem CID 86664519) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
PubChem CID86664519
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Nametert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12(20)10-8-11(15)17-9-16-10/h8-9H,4-7H2,1-3H3
InChIKeyRQPLOOSPSNZGAY-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174622337
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060
tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 86633425
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449
tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
CID 167265712
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 3-[3-(6-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 71631010
tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 60597678
tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate
CID 130285532
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate (CID 86664519) is tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)ncn2)CC1.
What is the InChIKey of tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is RQPLOOSPSNZGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12(20)10-8-11(15)17-9-16-10/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 86664519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).