tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate

C21H27ClN4O4 — CID 156516250

IUPACtert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncn(Cc3ccccc3Cl)c(=O)c2O)CC1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(29)25-10-8-24(9-11-25)13-17-18(27)19(28)26(14-23-17)12-15-6-4-5-7-16(15)22/h4-7,14,27H,8-13H2,1-3H3
InChIKeyVXQJOACMKIIUCW-UHFFFAOYSA-N
MW434.92 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 156516250) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID156516250
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ncn(Cc3ccccc3Cl)c(=O)c2O)CC1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(29)25-10-8-24(9-11-25)13-17-18(27)19(28)26(14-23-17)12-15-6-4-5-7-16(15)22/h4-7,14,27H,8-13H2,1-3H3
InChIKeyVXQJOACMKIIUCW-UHFFFAOYSA-N
XLogP2.70
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate
CID 156516284
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 46512346
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate (CID 156516250) is tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ncn(Cc3ccccc3Cl)c(=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VXQJOACMKIIUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(29)25-10-8-24(9-11-25)13-17-18(27)19(28)26(14-23-17)12-15-6-4-5-7-16(15)22/h4-7,14,27H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(2-chlorophenyl)methyl]-5-hydroxy-6-oxopyrimidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156516250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).