[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C24H21ClN4O6 — CID 121248531

IUPAC[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCn1c(=O)n(C)c2cc(-n3cc(OC(=O)O)c(=O)n(C4CCCc5c(Cl)cccc54)c3=O)ccc21
InChIInChI=1S/C24H21ClN4O6/c1-26-18-10-9-13(11-19(18)27(2)22(26)31)28-12-20(35-24(33)34)21(30)29(23(28)32)17-8-4-5-14-15(17)6-3-7-16(14)25/h3,6-7,9-12,17H,4-5,8H2,1-2H3,(H,33,34)
InChIKeyOFSIHONLPDWXHK-UHFFFAOYSA-N
MW496.91 g/mol
LogP2.83
Rot. Bonds3

About [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 121248531) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID121248531
Molecular FormulaC24H21ClN4O6
Molecular Weight496.91 g/mol
Exact Mass496.11
IUPAC Name[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCn1c(=O)n(C)c2cc(-n3cc(OC(=O)O)c(=O)n(C4CCCc5c(Cl)cccc54)c3=O)ccc21
InChIInChI=1S/C24H21ClN4O6/c1-26-18-10-9-13(11-19(18)27(2)22(26)31)28-12-20(35-24(33)34)21(30)29(23(28)32)17-8-4-5-14-15(17)6-3-7-16(14)25/h3,6-7,9-12,17H,4-5,8H2,1-2H3,(H,33,34)
InChIKeyOFSIHONLPDWXHK-UHFFFAOYSA-N
XLogP2.83
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate with MolForge

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Related Compounds

3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-5-(2H-tetrazol-5-yl)pyrimidine-2,4-dione
CID 118065327
methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
CID 90017213
3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091887
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide
CID 118070256
1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123469100
1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123505662
3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 122658744
[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90020153
[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90033887
sodium 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
CID 157189457
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
ethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
CID 118091969

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 121248531) is [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is Cn1c(=O)n(C)c2cc(-n3cc(OC(=O)O)c(=O)n(C4CCCc5c(Cl)cccc54)c3=O)ccc21.
What is the InChIKey of [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is OFSIHONLPDWXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c1-26-18-10-9-13(11-19(18)27(2)22(26)31)28-12-20(35-24(33)34)21(30)29(23(28)32)17-8-4-5-14-15(17)6-3-7-16(14)25/h3,6-7,9-12,17H,4-5,8H2,1-2H3,(H,33,34).
What are the key properties of [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 496.91 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 121248531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).