2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid

C21H26ClN3O4 — CID 67280095

IUPAC2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid
SMILESCc1nc(N2CCOCC2)ncc1-c1cc(Cl)ccc1OC(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H26ClN3O4/c1-13-16(12-23-20(24-13)25-7-9-28-10-8-25)15-11-14(22)5-6-17(15)29-18(19(26)27)21(2,3)4/h5-6,11-12,18H,7-10H2,1-4H3,(H,26,27)
InChIKeyLANKGSDMWHQRFK-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.82
Rot. Bonds5

About 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid

2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 67280095) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid
PubChem CID67280095
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid
SMILESCc1nc(N2CCOCC2)ncc1-c1cc(Cl)ccc1OC(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H26ClN3O4/c1-13-16(12-23-20(24-13)25-7-9-28-10-8-25)15-11-14(22)5-6-17(15)29-18(19(26)27)21(2,3)4/h5-6,11-12,18H,7-10H2,1-4H3,(H,26,27)
InChIKeyLANKGSDMWHQRFK-UHFFFAOYSA-N
XLogP3.82
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenol
CID 174507871
N-(3-chloro-4-fluorophenyl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504421
2-(4-chlorophenoxy)-N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanamide
CID 122356780
5-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1,2-dihydropyrazol-3-one
CID 66490356
4-methyl-2-morpholin-4-yl-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 66504104
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
(2S)-2-[4-chloro-2-(4-morpholin-4-ylsulfonylphenyl)phenoxy]propanoic acid
CID 11750653
(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)boronic acid
CID 130120199
4-methyl-2-morpholin-4-yl-N-phenylpyrimidine-5-carboxamide
CID 66504097
(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 11598424
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 75538620
4-methyl-2-morpholin-4-yl-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 66504043

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid (CID 67280095) is 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid is Cc1nc(N2CCOCC2)ncc1-c1cc(Cl)ccc1OC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is LANKGSDMWHQRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13-16(12-23-20(24-13)25-7-9-28-10-8-25)15-11-14(22)5-6-17(15)29-18(19(26)27)21(2,3)4/h5-6,11-12,18H,7-10H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid?
2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 419.91 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67280095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).