(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid

C19H22BrN5O5 — CID 176978221

IUPAC(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
SMILESCc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)O)CCO2)cn1
InChIInChI=1S/C19H22BrN5O5/c1-11-5-16(30-10-13-9-25(19(27)28)3-4-29-13)15(6-14(11)20)23-18(26)24-17-8-21-12(2)7-22-17/h5-8,13H,3-4,9-10H2,1-2H3,(H,27,28)(H2,22,23,24,26)/t13-/m0/s1
InChIKeyNRXZWYUSDJCFNG-ZDUSSCGKSA-N
MW480.32 g/mol
LogP3.26
Rot. Bonds5

About (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid

(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid (PubChem CID 176978221) has the molecular formula C19H22BrN5O5 and a molecular weight of 480.32 g/mol. Its IUPAC name is (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
PubChem CID176978221
Molecular FormulaC19H22BrN5O5
Molecular Weight480.32 g/mol
Exact Mass479.08
IUPAC Name(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid
SMILESCc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)O)CCO2)cn1
InChIInChI=1S/C19H22BrN5O5/c1-11-5-16(30-10-13-9-25(19(27)28)3-4-29-13)15(6-14(11)20)23-18(26)24-17-8-21-12(2)7-22-17/h5-8,13H,3-4,9-10H2,1-2H3,(H,27,28)(H2,22,23,24,26)/t13-/m0/s1
InChIKeyNRXZWYUSDJCFNG-ZDUSSCGKSA-N
XLogP3.26
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid (CID 176978221) is (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid is Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)O)CCO2)cn1.
What is the InChIKey of (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid?
The InChIKey is NRXZWYUSDJCFNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BrN5O5/c1-11-5-16(30-10-13-9-25(19(27)28)3-4-29-13)15(6-14(11)20)23-18(26)24-17-8-21-12(2)7-22-17/h5-8,13H,3-4,9-10H2,1-2H3,(H,27,28)(H2,22,23,24,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid has a molecular weight of 480.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 176978221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).