tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate

C22H29ClN4O2 — CID 87247322

IUPACtert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)cc1-c1ccnc(Cl)n1
InChIInChI=1S/C22H29ClN4O2/c1-15-6-7-17(12-18(15)19-8-9-24-20(23)25-19)14-26-10-11-27(13-16(26)2)21(28)29-22(3,4)5/h6-9,12,16H,10-11,13-14H2,1-5H3
InChIKeyQXYVCODCFBHSFL-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 87247322) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
PubChem CID87247322
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Nametert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)cc1-c1ccnc(Cl)n1
InChIInChI=1S/C22H29ClN4O2/c1-15-6-7-17(12-18(15)19-8-9-24-20(23)25-19)14-26-10-11-27(13-16(26)2)21(28)29-22(3,4)5/h6-9,12,16H,10-11,13-14H2,1-5H3
InChIKeyQXYVCODCFBHSFL-UHFFFAOYSA-N
XLogP4.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
CID 58080876
tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 146478797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate (CID 87247322) is tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)cc1-c1ccnc(Cl)n1.
What is the InChIKey of tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is QXYVCODCFBHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-15-6-7-17(12-18(15)19-8-9-24-20(23)25-19)14-26-10-11-27(13-16(26)2)21(28)29-22(3,4)5/h6-9,12,16H,10-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 416.95 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 87247322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).