benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate

C22H21FN4O4 — CID 122303450

IUPACbenzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H21FN4O4/c1-14-20(15(2)26-21(25-14)31-18-11-7-6-10-17(18)23)27-19(28)12-24-22(29)30-13-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeySXCSQIAJXDQZCK-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.89
Rot. Bonds7

About benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate (PubChem CID 122303450) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate
PubChem CID122303450
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namebenzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H21FN4O4/c1-14-20(15(2)26-21(25-14)31-18-11-7-6-10-17(18)23)27-19(28)12-24-22(29)30-13-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)(H,27,28)
InChIKeySXCSQIAJXDQZCK-UHFFFAOYSA-N
XLogP3.89
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2-phenylacetamide
CID 122303244
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
benzyl N-[2-[(4,6-dimethyl-2-pyridinyl)amino]-2-oxoethyl]carbamate
CID 10470827
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 101435256
ethyl N-[2-(2,6-difluoroanilino)-2-oxoethyl]carbamate
CID 113002294
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
benzyl N-(2-fluoro-6-phenylmethoxyphenyl)carbamate
CID 22078398
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122303388

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate (CID 122303450) is benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate is Cc1nc(Oc2ccccc2F)nc(C)c1NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SXCSQIAJXDQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-14-20(15(2)26-21(25-14)31-18-11-7-6-10-17(18)23)27-19(28)12-24-22(29)30-13-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 424.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122303450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).