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

C22H26ClN5O5 — CID 160573718

IUPACmethyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILES[H]/N=C(\CO)C1CCN(C(=O)Cn2c(C)nc(-c3ccc(Cl)cc3NC(=O)OC)cc2=O)CC1
InChIInChI=1S/C22H26ClN5O5/c1-13-25-19(16-4-3-15(23)9-18(16)26-22(32)33-2)10-20(30)28(13)11-21(31)27-7-5-14(6-8-27)17(24)12-29/h3-4,9-10,14,24,29H,5-8,11-12H2,1-2H3,(H,26,32)/b24-17+
InChIKeyRAWIZYGRQONKQE-JJIBRWJFSA-N
MW475.93 g/mol
LogP2.30
Rot. Bonds6

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

methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate (PubChem CID 160573718) has the molecular formula C22H26ClN5O5 and a molecular weight of 475.93 g/mol. Its IUPAC name is methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
PubChem CID160573718
Molecular FormulaC22H26ClN5O5
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC Namemethyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILES[H]/N=C(\CO)C1CCN(C(=O)Cn2c(C)nc(-c3ccc(Cl)cc3NC(=O)OC)cc2=O)CC1
InChIInChI=1S/C22H26ClN5O5/c1-13-25-19(16-4-3-15(23)9-18(16)26-22(32)33-2)10-20(30)28(13)11-21(31)27-7-5-14(6-8-27)17(24)12-29/h3-4,9-10,14,24,29H,5-8,11-12H2,1-2H3,(H,26,32)/b24-17+
InChIKeyRAWIZYGRQONKQE-JJIBRWJFSA-N
XLogP2.30
TPSA137.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 129198225
N-[5-chloro-2-[1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 129198172
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-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-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198229
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-[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
N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426280
N-[[1-[3-(5-chloro-2-methylanilino)-3-oxopropanoyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131911751

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of 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) is methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-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-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate is [H]/N=C(\CO)C1CCN(C(=O)Cn2c(C)nc(-c3ccc(Cl)cc3NC(=O)OC)cc2=O)CC1.
What is the InChIKey of methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The InChIKey is RAWIZYGRQONKQE-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H26ClN5O5/c1-13-25-19(16-4-3-15(23)9-18(16)26-22(32)33-2)10-20(30)28(13)11-21(31)27-7-5-14(6-8-27)17(24)12-29/h3-4,9-10,14,24,29H,5-8,11-12H2,1-2H3,(H,26,32)/b24-17+.
What are the key properties of methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate has a molecular weight of 475.93 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 160573718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).