methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate

C18H18ClFN4O4 — CID 129198225

IUPACmethyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)N2CC(F)C2)c(C)n1
InChIInChI=1S/C18H18ClFN4O4/c1-10-21-15(13-4-3-11(19)5-14(13)22-18(27)28-2)6-16(25)24(10)9-17(26)23-7-12(20)8-23/h3-6,12H,7-9H2,1-2H3,(H,22,27)
InChIKeySCXCIKSZSMCNRB-UHFFFAOYSA-N
MW408.82 g/mol
LogP2.23
Rot. Bonds4

About methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate

methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate (PubChem CID 129198225) has the molecular formula C18H18ClFN4O4 and a molecular weight of 408.82 g/mol. Its IUPAC name is methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
PubChem CID129198225
Molecular FormulaC18H18ClFN4O4
Molecular Weight408.82 g/mol
Exact Mass408.10
IUPAC Namemethyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)N2CC(F)C2)c(C)n1
InChIInChI=1S/C18H18ClFN4O4/c1-10-21-15(13-4-3-11(19)5-14(13)22-18(27)28-2)6-16(25)24(10)9-17(26)23-7-12(20)8-23/h3-6,12H,7-9H2,1-2H3,(H,22,27)
InChIKeySCXCIKSZSMCNRB-UHFFFAOYSA-N
XLogP2.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198229
methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate
CID 129198249
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-[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
methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 160875298
N-[5-chloro-2-[2-methyl-1-[2-[4-(methylcarbamoylamino)piperidin-1-yl]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198261
methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate
CID 137426191
N-[5-chloro-2-[1-[4-[3-(hydroxymethyl)oxetan-3-yl]-2-oxobutyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 158716035
4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide
CID 145024992
3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 129198162
2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide
CID 162004108

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate (CID 129198225) is methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate is COC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)N2CC(F)C2)c(C)n1.
What is the InChIKey of methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The InChIKey is SCXCIKSZSMCNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O4/c1-10-21-15(13-4-3-11(19)5-14(13)22-18(27)28-2)6-16(25)24(10)9-17(26)23-7-12(20)8-23/h3-6,12H,7-9H2,1-2H3,(H,22,27).
What are the key properties of methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate has a molecular weight of 408.82 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 129198225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).