2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid

C23H23N3O3 — CID 110097235

IUPAC2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
SMILESCc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CCO2)n1
InChIInChI=1S/C23H23N3O3/c1-16-24-11-10-21(25-16)22-15-26(12-13-29-22)14-17-6-8-18(9-7-17)19-4-2-3-5-20(19)23(27)28/h2-11,22H,12-15H2,1H3,(H,27,28)
InChIKeyKRTCHZPSBBLCGH-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 110097235) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
PubChem CID110097235
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
SMILESCc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CCO2)n1
InChIInChI=1S/C23H23N3O3/c1-16-24-11-10-21(25-16)22-15-26(12-13-29-22)14-17-6-8-18(9-7-17)19-4-2-3-5-20(19)23(27)28/h2-11,22H,12-15H2,1H3,(H,27,28)
InChIKeyKRTCHZPSBBLCGH-UHFFFAOYSA-N
XLogP3.72
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 124976748
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
(2S)-2-(2-methylpyrimidin-4-yl)-4-[(4-methylsulfonylphenyl)methyl]morpholine
CID 124990207
2-(2-methylpyrimidin-4-yl)-4-(1H-pyrazol-5-ylmethyl)morpholine
CID 110112074
(2R)-4-(cyclopropylmethyl)-2-(2-methylpyrimidin-4-yl)morpholine
CID 95843145
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine
CID 124962421
[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-pyridin-2-ylmethanone
CID 125024334
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
(2,4-dimethylpyrimidin-5-yl)-[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 124956680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid (CID 110097235) is 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid is Cc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)cc3)CCO2)n1.
What is the InChIKey of 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is KRTCHZPSBBLCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-24-11-10-21(25-16)22-15-26(12-13-29-22)14-17-6-8-18(9-7-17)19-4-2-3-5-20(19)23(27)28/h2-11,22H,12-15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).