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

C19H21ClN4O5 — CID 137426091

IUPACmethyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)NC2(C)COC2)c(C)n1
InChIInChI=1S/C19H21ClN4O5/c1-11-21-15(13-5-4-12(20)6-14(13)22-18(27)28-3)7-17(26)24(11)8-16(25)23-19(2)9-29-10-19/h4-7H,8-10H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyIJGZFVCOHMOKCC-UHFFFAOYSA-N
MW420.85 g/mol
LogP1.96
Rot. Bonds5

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

methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate (PubChem CID 137426091) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
PubChem CID137426091
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Namemethyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)NC2(C)COC2)c(C)n1
InChIInChI=1S/C19H21ClN4O5/c1-11-21-15(13-5-4-12(20)6-14(13)22-18(27)28-3)7-17(26)24(11)8-16(25)23-19(2)9-29-10-19/h4-7H,8-10H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyIJGZFVCOHMOKCC-UHFFFAOYSA-N
XLogP1.96
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 160573718
N-[5-chloro-2-[1-[4-[3-(hydroxymethyl)oxetan-3-yl]-2-oxobutyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 158716035
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-[1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 129198172
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-[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-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 160796112
N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide;6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 161406796

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate (CID 137426091) is methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate is COC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)NC2(C)COC2)c(C)n1.
What is the InChIKey of methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate?
The InChIKey is IJGZFVCOHMOKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-11-21-15(13-5-4-12(20)6-14(13)22-18(27)28-3)7-17(26)24(11)8-16(25)23-19(2)9-29-10-19/h4-7H,8-10H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate?
methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate has a molecular weight of 420.85 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 137426091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).