tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate

C26H31N3O6 — CID 67612074

IUPACtert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2c(CNC(=O)OC(C)(C)C)cc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)35-24(31)27-15-20-14-23(30)29(17-19-8-12-22(34-5)13-9-19)25(32)28(20)16-18-6-10-21(33-4)11-7-18/h6-14H,15-17H2,1-5H3,(H,27,31)
InChIKeyMPVGQLLSRIIZMV-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.15
Rot. Bonds8

About tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate

tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate (PubChem CID 67612074) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
PubChem CID67612074
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Nametert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2c(CNC(=O)OC(C)(C)C)cc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)35-24(31)27-15-20-14-23(30)29(17-19-8-12-22(34-5)13-9-19)25(32)28(20)16-18-6-10-21(33-4)11-7-18/h6-14H,15-17H2,1-5H3,(H,27,31)
InChIKeyMPVGQLLSRIIZMV-UHFFFAOYSA-N
XLogP3.15
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
CID 150054234
tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
CID 102041016
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
CID 91084536
6-chloro-1-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 143501880
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
CID 101473640
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[[4-(7-methoxy-3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 157040088
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate (CID 67612074) is tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate is COc1ccc(Cn2c(CNC(=O)OC(C)(C)C)cc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate?
The InChIKey is MPVGQLLSRIIZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-26(2,3)35-24(31)27-15-20-14-23(30)29(17-19-8-12-22(34-5)13-9-19)25(32)28(20)16-18-6-10-21(33-4)11-7-18/h6-14H,15-17H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate?
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 67612074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).