[3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid

C22H23N3O4 — CID 137371797

IUPAC[3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
SMILESCOc1nccc(-c2cccc(OC(CCN(C)C(=O)O)c3ccccc3)c2)n1
InChIInChI=1S/C22H23N3O4/c1-25(22(26)27)14-12-20(16-7-4-3-5-8-16)29-18-10-6-9-17(15-18)19-11-13-23-21(24-19)28-2/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,27)
InChIKeyDIUUVKKBOQNWLX-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.27
Rot. Bonds8

About [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid

[3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid (PubChem CID 137371797) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
PubChem CID137371797
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid
SMILESCOc1nccc(-c2cccc(OC(CCN(C)C(=O)O)c3ccccc3)c2)n1
InChIInChI=1S/C22H23N3O4/c1-25(22(26)27)14-12-20(16-7-4-3-5-8-16)29-18-10-6-9-17(15-18)19-11-13-23-21(24-19)28-2/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,27)
InChIKeyDIUUVKKBOQNWLX-UHFFFAOYSA-N
XLogP4.27
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-amine
CID 137372154
phenyl N-[3-(4-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 69379640
3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 137372262
2-trimethylsilylethyl N-[(3R)-3-[3-(2-chloropyrimidin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 142508747
ethane;N-methyl-3-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenoxy]-3-phenylpropan-1-amine
CID 142508756
ethene;N-methyl-3-phenyl-3-[3-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]propan-1-amine
CID 142508776
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
CID 70153210
ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835
tert-butyl N-[3-[3-[benzoyl(methyl)amino]phenoxy]-3-phenylpropyl]-N-methylcarbamate
CID 151258384
6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
CID 10341242
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid?
The IUPAC name of [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid (CID 137371797) is [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid.
What is the SMILES notation for [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid?
The canonical SMILES for [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid is COc1nccc(-c2cccc(OC(CCN(C)C(=O)O)c3ccccc3)c2)n1.
What is the InChIKey of [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid?
The InChIKey is DIUUVKKBOQNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25(22(26)27)14-12-20(16-7-4-3-5-8-16)29-18-10-6-9-17(15-18)19-11-13-23-21(24-19)28-2/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,27).
What are the key properties of [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid?
[3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid has a molecular weight of 393.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-3-phenylpropyl]-methylcarbamic acid is sourced from PubChem (CID 137371797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).