N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide

C27H31N3O5S — CID 25234687

IUPACN-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)CC=C3CN(C)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C27H31N3O5S/c1-27(2,3)23-15-20(30-12-11-24(31)28-26(30)32)14-22(25(23)35-5)18-9-10-21-17(13-18)7-8-19(21)16-29(4)36(6,33)34/h8-15H,7,16H2,1-6H3,(H,28,31,32)
InChIKeyMNFQFJFIUOVKFY-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.33
Rot. Bonds6

About N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide

N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 25234687) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide
PubChem CID25234687
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)CC=C3CN(C)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C27H31N3O5S/c1-27(2,3)23-15-20(30-12-11-24(31)28-26(30)32)14-22(25(23)35-5)18-9-10-21-17(13-18)7-8-19(21)16-29(4)36(6,33)34/h8-15H,7,16H2,1-6H3,(H,28,31,32)
InChIKeyMNFQFJFIUOVKFY-UHFFFAOYSA-N
XLogP3.33
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide (CID 25234687) is N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide is COc1c(-c2ccc3c(c2)CC=C3CN(C)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is MNFQFJFIUOVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-27(2,3)23-15-20(30-12-11-24(31)28-26(30)32)14-22(25(23)35-5)18-9-10-21-17(13-18)7-8-19(21)16-29(4)36(6,33)34/h8-15H,7,16H2,1-6H3,(H,28,31,32).
What are the key properties of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide?
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25234687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).