2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

C23H29N3O3 — CID 162662460

IUPAC2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCCC3)C2)n1
InChIInChI=1S/C23H29N3O3/c1-16-13-20(22(27)28)25-23(24-16)26-12-11-17(14-26)15-29-21-10-6-5-9-19(21)18-7-3-2-4-8-18/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,27,28)
InChIKeyLWZDBJBYNKLOSM-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.44
Rot. Bonds6

About 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 162662460) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID162662460
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCCC3)C2)n1
InChIInChI=1S/C23H29N3O3/c1-16-13-20(22(27)28)25-23(24-16)26-12-11-17(14-26)15-29-21-10-6-5-9-19(21)18-7-3-2-4-8-18/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,27,28)
InChIKeyLWZDBJBYNKLOSM-UHFFFAOYSA-N
XLogP4.44
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-Chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
CID 10150866
6-[2-(5-Chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
CID 44430777
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid
CID 118674745
2-[3-[(2-Tert-butylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162647548
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162647737
6-methyl-2-[(3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162649660
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
2-[3-[[3-Chloro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162653652
2-[3-[[4-Fluoro-2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 162653710
6-methyl-2-[(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 162653905
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 162654467
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid
CID 162657583

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid (CID 162662460) is 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C3CCCCC3)C2)n1.
What is the InChIKey of 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is LWZDBJBYNKLOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16-13-20(22(27)28)25-23(24-16)26-12-11-17(14-26)15-29-21-10-6-5-9-19(21)18-7-3-2-4-8-18/h5-6,9-10,13,17-18H,2-4,7-8,11-12,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyclohexylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162662460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).