ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

C29H34N4O6S — CID 4568510

IUPACethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3ncccn3)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C29H34N4O6S/c1-3-37-25(35)16-33-28(36)32-15-20-5-11-23(12-6-20)27-38-24(18-40-29-30-13-4-14-31-29)19(2)26(39-27)22-9-7-21(17-34)8-10-22/h4-14,19,24,26-27,34H,3,15-18H2,1-2H3,(H2,32,33,36)
InChIKeySJSVVWBCZOLTMY-UHFFFAOYSA-N
MW566.68 g/mol
LogP3.91
Rot. Bonds11

About ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 4568510) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
PubChem CID4568510
Molecular FormulaC29H34N4O6S
Molecular Weight566.68 g/mol
Exact Mass566.22
IUPAC Nameethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3ncccn3)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C29H34N4O6S/c1-3-37-25(35)16-33-28(36)32-15-20-5-11-23(12-6-20)27-38-24(18-40-29-30-13-4-14-31-29)19(2)26(39-27)22-9-7-21(17-34)8-10-22/h4-14,19,24,26-27,34H,3,15-18H2,1-2H3,(H2,32,33,36)
InChIKeySJSVVWBCZOLTMY-UHFFFAOYSA-N
XLogP3.91
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6688334
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4990567
ethyl 2-[[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6692939
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4649975
2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4115804
prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 3503896
prop-2-enyl N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6682582
1-benzyl-3-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6682626
2-[[2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3389342
ethyl 2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6688593
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4125097
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4072748

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 4568510) is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3ncccn3)C(C)C(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is SJSVVWBCZOLTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-3-37-25(35)16-33-28(36)32-15-20-5-11-23(12-6-20)27-38-24(18-40-29-30-13-4-14-31-29)19(2)26(39-27)22-9-7-21(17-34)8-10-22/h4-14,19,24,26-27,34H,3,15-18H2,1-2H3,(H2,32,33,36).
What are the key properties of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 566.68 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 4568510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).