tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

C18H28N4O2 — CID 126849511

IUPACtert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C2CCC2)ncn1
InChIInChI=1S/C18H28N4O2/c1-13-11-21(17(23)24-18(2,3)4)8-9-22(13)16-10-15(19-12-20-16)14-6-5-7-14/h10,12-14H,5-9,11H2,1-4H3/t13-/m0/s1
InChIKeyKQFIZEVMOPHZCH-ZDUSSCGKSA-N
MW332.45 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 126849511) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID126849511
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C2CCC2)ncn1
InChIInChI=1S/C18H28N4O2/c1-13-11-21(17(23)24-18(2,3)4)8-9-22(13)16-10-15(19-12-20-16)14-6-5-7-14/h10,12-14H,5-9,11H2,1-4H3/t13-/m0/s1
InChIKeyKQFIZEVMOPHZCH-ZDUSSCGKSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
tert-butyl (3S)-4-[6-(furan-3-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 126849727
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 126849511) is tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C2CCC2)ncn1.
What is the InChIKey of tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KQFIZEVMOPHZCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-11-21(17(23)24-18(2,3)4)8-9-22(13)16-10-15(19-12-20-16)14-6-5-7-14/h10,12-14H,5-9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126849511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).