tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate

C28H32N4O4 — CID 155084844

IUPACtert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate
SMILESCNC(Cc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1)C(=O)N1CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H32N4O4/c1-28(2,3)36-27(35)22-16-32(17-22)26(34)24(29-4)13-18-5-7-20(8-6-18)25-30-14-21(15-31-25)19-9-11-23(33)12-10-19/h5-12,14-15,22,24,29,33H,13,16-17H2,1-4H3
InChIKeyKYLRCARQWBICFG-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate

tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate (PubChem CID 155084844) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate
PubChem CID155084844
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Nametert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate
SMILESCNC(Cc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1)C(=O)N1CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H32N4O4/c1-28(2,3)36-27(35)22-16-32(17-22)26(34)24(29-4)13-18-5-7-20(8-6-18)25-30-14-21(15-31-25)19-9-11-23(33)12-10-19/h5-12,14-15,22,24,29,33H,13,16-17H2,1-4H3
InChIKeyKYLRCARQWBICFG-UHFFFAOYSA-N
XLogP3.45
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate
CID 131749112
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
CID 158521466
tert-butyl 1-[3-[4-[5-[2-fluoro-4-(4-propylphenyl)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
CID 155084869
1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid
CID 154964765
tert-butyl 1-[(2S)-3-[4-[5-[4-(4-butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
CID 121406533
tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate
CID 159729216
1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide
CID 155085021
tert-butyl 1-[(2S)-2-amino-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylate;tert-butyl 1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]azetidine-3-carboxylate
CID 160788848
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
1-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406997
1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678959
1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate (CID 155084844) is tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate is CNC(Cc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1)C(=O)N1CC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate?
The InChIKey is KYLRCARQWBICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28(2,3)36-27(35)22-16-32(17-22)26(34)24(29-4)13-18-5-7-20(8-6-18)25-30-14-21(15-31-25)19-9-11-23(33)12-10-19/h5-12,14-15,22,24,29,33H,13,16-17H2,1-4H3.
What are the key properties of tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate?
tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 155084844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).