tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate

C14H20Cl2N4O2 — CID 118485094

IUPACtert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(Cl)nc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20Cl2N4O2/c1-9-8-19(10-7-17-12(16)18-11(10)15)5-6-20(9)13(21)22-14(2,3)4/h7,9H,5-6,8H2,1-4H3
InChIKeyFTEKHNAXFZQLCK-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 118485094) has the molecular formula C14H20Cl2N4O2 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
PubChem CID118485094
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.25 g/mol
Exact Mass346.10
IUPAC Nametert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2cnc(Cl)nc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20Cl2N4O2/c1-9-8-19(10-7-17-12(16)18-11(10)15)5-6-20(9)13(21)22-14(2,3)4/h7,9H,5-6,8H2,1-4H3
InChIKeyFTEKHNAXFZQLCK-UHFFFAOYSA-N
XLogP3.23
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494630
tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485100
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl (2R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 166595218
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate (CID 118485094) is tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2cnc(Cl)nc2Cl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is FTEKHNAXFZQLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O2/c1-9-8-19(10-7-17-12(16)18-11(10)15)5-6-20(9)13(21)22-14(2,3)4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118485094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).