1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride

C22H26ClN5O3 — CID 159842441

IUPAC1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CC(=O)c3cccc(CN)n3)cc2)no1.Cl
InChIInChI=1S/C22H25N5O3.ClH/c1-22(2,3)19-12-20(27-30-19)26-21(29)25-15-9-7-14(8-10-15)11-18(28)17-6-4-5-16(13-23)24-17;/h4-10,12H,11,13,23H2,1-3H3,(H2,25,26,27,29);1H
InChIKeyLEKNFBGALCXTEP-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.32
Rot. Bonds6

About 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride

1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride (PubChem CID 159842441) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride
PubChem CID159842441
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CC(=O)c3cccc(CN)n3)cc2)no1.Cl
InChIInChI=1S/C22H25N5O3.ClH/c1-22(2,3)19-12-20(27-30-19)26-21(29)25-15-9-7-14(8-10-15)11-18(28)17-6-4-5-16(13-23)24-17;/h4-10,12H,11,13,23H2,1-3H3,(H2,25,26,27,29);1H
InChIKeyLEKNFBGALCXTEP-UHFFFAOYSA-N
XLogP4.32
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride?
The IUPAC name of 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride (CID 159842441) is 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride.
What is the SMILES notation for 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride?
The canonical SMILES for 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride is CC(C)(C)c1cc(NC(=O)Nc2ccc(CC(=O)c3cccc(CN)n3)cc2)no1.Cl.
What is the InChIKey of 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride?
The InChIKey is LEKNFBGALCXTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.ClH/c1-22(2,3)19-12-20(27-30-19)26-21(29)25-15-9-7-14(8-10-15)11-18(28)17-6-4-5-16(13-23)24-17;/h4-10,12H,11,13,23H2,1-3H3,(H2,25,26,27,29);1H.
What are the key properties of 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride?
1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride has a molecular weight of 443.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-(aminomethyl)-2-pyridinyl]-2-oxoethyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;hydrochloride is sourced from PubChem (CID 159842441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).