3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid

C18H20ClN3O2 — CID 138021497

IUPAC3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccnc(C2CCN(Cc3c(Cl)cccc3C(=O)O)CC2)n1
InChIInChI=1S/C18H20ClN3O2/c1-12-5-8-20-17(21-12)13-6-9-22(10-7-13)11-15-14(18(23)24)3-2-4-16(15)19/h2-5,8,13H,6-7,9-11H2,1H3,(H,23,24)
InChIKeyZPLMAXKJGWFHFQ-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.52
Rot. Bonds4

About 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid

3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 138021497) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID138021497
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccnc(C2CCN(Cc3c(Cl)cccc3C(=O)O)CC2)n1
InChIInChI=1S/C18H20ClN3O2/c1-12-5-8-20-17(21-12)13-6-9-22(10-7-13)11-15-14(18(23)24)3-2-4-16(15)19/h2-5,8,13H,6-7,9-11H2,1H3,(H,23,24)
InChIKeyZPLMAXKJGWFHFQ-UHFFFAOYSA-N
XLogP3.52
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 138028787
4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 125003047
2-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]acetic acid
CID 124954393
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid
CID 136552279
3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 136550117
4-methyl-2-[1-(2-methylpropyl)piperidin-4-yl]pyrimidine
CID 95821351
2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 127246548
4-methyl-2-[1-[(3-methyltriazol-4-yl)methyl]piperidin-4-yl]pyrimidine
CID 138038763
N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidin-2-amine
CID 172891915
4-methyl-2-[(3R)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]pyrimidine
CID 124999909
(3-ethoxyphenyl)-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 136530461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 138021497) is 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid is Cc1ccnc(C2CCN(Cc3c(Cl)cccc3C(=O)O)CC2)n1.
What is the InChIKey of 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZPLMAXKJGWFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12-5-8-20-17(21-12)13-6-9-22(10-7-13)11-15-14(18(23)24)3-2-4-16(15)19/h2-5,8,13H,6-7,9-11H2,1H3,(H,23,24).
What are the key properties of 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 138021497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).