tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate

C26H35N5O5 — CID 70582790

IUPACtert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2cnc(C(=O)NCC3CCOCC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N5O5/c1-26(2,3)36-25(34)30-16-22(32)31(4)17-19-6-5-7-20(12-19)21-14-27-23(28-15-21)24(33)29-13-18-8-10-35-11-9-18/h5-7,12,14-15,18H,8-11,13,16-17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyJRCIWNYHMMYVEZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate (PubChem CID 70582790) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
PubChem CID70582790
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Nametert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2cnc(C(=O)NCC3CCOCC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N5O5/c1-26(2,3)36-25(34)30-16-22(32)31(4)17-19-6-5-7-20(12-19)21-14-27-23(28-15-21)24(33)29-13-18-8-10-35-11-9-18/h5-7,12,14-15,18H,8-11,13,16-17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyJRCIWNYHMMYVEZ-UHFFFAOYSA-N
XLogP2.78
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate (CID 70582790) is tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2cnc(C(=O)NCC3CCOCC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The InChIKey is JRCIWNYHMMYVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-26(2,3)36-25(34)30-16-22(32)31(4)17-19-6-5-7-20(12-19)21-14-27-23(28-15-21)24(33)29-13-18-8-10-35-11-9-18/h5-7,12,14-15,18H,8-11,13,16-17H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70582790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).