tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate

C14H22N4O2 — CID 95247753

IUPACtert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncccn1
InChIInChI=1S/C14H22N4O2/c1-11-10-17(13(19)20-14(2,3)4)8-9-18(11)12-15-6-5-7-16-12/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1
InChIKeyKONKFGAPICIZMZ-NSHDSACASA-N
MW278.36 g/mol
LogP1.92
Rot. Bonds1

About tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate (PubChem CID 95247753) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
PubChem CID95247753
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncccn1
InChIInChI=1S/C14H22N4O2/c1-11-10-17(13(19)20-14(2,3)4)8-9-18(11)12-15-6-5-7-16-12/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1
InChIKeyKONKFGAPICIZMZ-NSHDSACASA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate (CID 95247753) is tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncccn1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate?
The InChIKey is KONKFGAPICIZMZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2/c1-11-10-17(13(19)20-14(2,3)4)8-9-18(11)12-15-6-5-7-16-12/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 95247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).