methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate

C21H22N6O5 — CID 137426191

IUPACmethyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(C#N)ccc1-c1cc(=O)n(CC(=O)NCC2CNC(=O)C2)c(C)n1
InChIInChI=1S/C21H22N6O5/c1-12-25-17(15-4-3-13(8-22)5-16(15)26-21(31)32-2)7-20(30)27(12)11-19(29)24-10-14-6-18(28)23-9-14/h3-5,7,14H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)(H,26,31)
InChIKeyKBBSBSVTKWODLA-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.52
Rot. Bonds6

About methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate

methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 137426191) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate
PubChem CID137426191
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Namemethyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(C#N)ccc1-c1cc(=O)n(CC(=O)NCC2CNC(=O)C2)c(C)n1
InChIInChI=1S/C21H22N6O5/c1-12-25-17(15-4-3-13(8-22)5-16(15)26-21(31)32-2)7-20(30)27(12)11-19(29)24-10-14-6-18(28)23-9-14/h3-5,7,14H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)(H,26,31)
InChIKeyKBBSBSVTKWODLA-UHFFFAOYSA-N
XLogP0.52
TPSA155.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426280
N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(3-oxo-1,2-oxazol-5-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426278
N-[5-cyano-2-[2-methyl-1-[2-(oxetan-3-ylamino)-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426265
N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]amino]ethyl]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 137426375
methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 137426091
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-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate
CID 129198249
methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate
CID 145264701
N-(3-cyanophenyl)-2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 63768495
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-cyano-2-methylphenyl)carbamate
CID 62065723
4-[2-[4-[2-(cyclopropanecarbonylamino)-4-ethynylphenyl]-2-methyl-6-oxopyrimidin-1-yl]acetyl]piperazine-1-carboxamide
CID 145024992

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of 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) is methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate is COC(=O)Nc1cc(C#N)ccc1-c1cc(=O)n(CC(=O)NCC2CNC(=O)C2)c(C)n1.
What is the InChIKey of methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate?
The InChIKey is KBBSBSVTKWODLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-12-25-17(15-4-3-13(8-22)5-16(15)26-21(31)32-2)7-20(30)27(12)11-19(29)24-10-14-6-18(28)23-9-14/h3-5,7,14H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)(H,26,31).
What are the key properties of methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate?
methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 438.44 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-[(5-oxopyrrolidin-3-yl)methylamino]ethyl]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 137426191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).