tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate

C13H21ClN6O2 — CID 50941487

IUPACtert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N)nc(Cl)c2N)CC1
InChIInChI=1S/C13H21ClN6O2/c1-13(2,3)22-12(21)20-6-4-19(5-7-20)10-8(15)9(14)17-11(16)18-10/h4-7,15H2,1-3H3,(H2,16,17,18)
InChIKeyZZXUICSFNYOBTQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.35
Rot. Bonds1

About tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 50941487) has the molecular formula C13H21ClN6O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID50941487
Molecular FormulaC13H21ClN6O2
Molecular Weight328.80 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N)nc(Cl)c2N)CC1
InChIInChI=1S/C13H21ClN6O2/c1-13(2,3)22-12(21)20-6-4-19(5-7-20)10-8(15)9(14)17-11(16)18-10/h4-7,15H2,1-3H3,(H2,16,17,18)
InChIKeyZZXUICSFNYOBTQ-UHFFFAOYSA-N
XLogP1.35
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 57443705
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178923
tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 71519345
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
CID 58475478
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate (CID 50941487) is tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(N)nc(Cl)c2N)CC1.
What is the InChIKey of tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is ZZXUICSFNYOBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN6O2/c1-13(2,3)22-12(21)20-6-4-19(5-7-20)10-8(15)9(14)17-11(16)18-10/h4-7,15H2,1-3H3,(H2,16,17,18).
What are the key properties of tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 50941487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).