methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate

C20H23ClN6O5 — CID 129198249

IUPACmethyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)N2CCN(C(N)=O)CC2)c(C)n1
InChIInChI=1S/C20H23ClN6O5/c1-12-23-16(14-4-3-13(21)9-15(14)24-20(31)32-2)10-17(28)27(12)11-18(29)25-5-7-26(8-6-25)19(22)30/h3-4,9-10H,5-8,11H2,1-2H3,(H2,22,30)(H,24,31)
InChIKeyWAQLDLHXHJGTPU-UHFFFAOYSA-N
MW462.89 g/mol
LogP1.27
Rot. Bonds4

About methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate

methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate (PubChem CID 129198249) has the molecular formula C20H23ClN6O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate
PubChem CID129198249
Molecular FormulaC20H23ClN6O5
Molecular Weight462.89 g/mol
Exact Mass462.14
IUPAC Namemethyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)N2CCN(C(N)=O)CC2)c(C)n1
InChIInChI=1S/C20H23ClN6O5/c1-12-23-16(14-4-3-13(21)9-15(14)24-20(31)32-2)10-17(28)27(12)11-18(29)25-5-7-26(8-6-25)19(22)30/h3-4,9-10H,5-8,11H2,1-2H3,(H2,22,30)(H,24,31)
InChIKeyWAQLDLHXHJGTPU-UHFFFAOYSA-N
XLogP1.27
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 129198225
methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 160573718
methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 160875298
methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 137426091
N-[5-chloro-2-[1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 129198172
4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide
CID 145024992
N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198229
N-[5-chloro-2-[2-methyl-1-[2-[4-(methylcarbamoylamino)piperidin-1-yl]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198261
3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 129198162
N-[5-chloro-2-[1-[4-[3-(hydroxymethyl)oxetan-3-yl]-2-oxobutyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 158716035
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate?
The IUPAC name of methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate (CID 129198249) is methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate.
What is the SMILES notation for methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate?
The canonical SMILES for methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate is COC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)N2CCN(C(N)=O)CC2)c(C)n1.
What is the InChIKey of methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate?
The InChIKey is WAQLDLHXHJGTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O5/c1-12-23-16(14-4-3-13(21)9-15(14)24-20(31)32-2)10-17(28)27(12)11-18(29)25-5-7-26(8-6-25)19(22)30/h3-4,9-10H,5-8,11H2,1-2H3,(H2,22,30)(H,24,31).
What are the key properties of methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate?
methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate has a molecular weight of 462.89 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate is sourced from PubChem (CID 129198249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).