tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate

C15H23Cl2N5O2 — CID 57443705

IUPACtert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCNc1nc(Cl)c(Cl)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23Cl2N5O2/c1-5-18-13-19-11(17)10(16)12(20-13)21-6-8-22(9-7-21)14(23)24-15(2,3)4/h5-9H2,1-4H3,(H,18,19,20)
InChIKeyJINYCLZFBJHFRI-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 57443705) has the molecular formula C15H23Cl2N5O2 and a molecular weight of 376.29 g/mol. Its IUPAC name is tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID57443705
Molecular FormulaC15H23Cl2N5O2
Molecular Weight376.29 g/mol
Exact Mass375.12
IUPAC Nametert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCNc1nc(Cl)c(Cl)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23Cl2N5O2/c1-5-18-13-19-11(17)10(16)12(20-13)21-6-8-22(9-7-21)14(23)24-15(2,3)4/h5-9H2,1-4H3,(H,18,19,20)
InChIKeyJINYCLZFBJHFRI-UHFFFAOYSA-N
XLogP3.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 172729728
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
CID 56763780
tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 57454169
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
CID 89039610
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 57443705) is tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate is CCNc1nc(Cl)c(Cl)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JINYCLZFBJHFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N5O2/c1-5-18-13-19-11(17)10(16)12(20-13)21-6-8-22(9-7-21)14(23)24-15(2,3)4/h5-9H2,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 376.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 57443705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).