4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C18H25N3O3 — CID 166275701

IUPAC4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cnc(CCNC(=O)C23CCC(C(=O)O)(CC2)CC3)nc1C
InChIInChI=1S/C18H25N3O3/c1-12-11-20-14(21-13(12)2)3-10-19-15(22)17-4-7-18(8-5-17,9-6-17)16(23)24/h11H,3-10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeySLDBZDDJSPDSNL-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.18
Rot. Bonds5

About 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166275701) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166275701
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cnc(CCNC(=O)C23CCC(C(=O)O)(CC2)CC3)nc1C
InChIInChI=1S/C18H25N3O3/c1-12-11-20-14(21-13(12)2)3-10-19-15(22)17-4-7-18(8-5-17,9-6-17)16(23)24/h11H,3-10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeySLDBZDDJSPDSNL-UHFFFAOYSA-N
XLogP2.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis[2-(6-methyl-3-pyridinyl)ethyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 166234539
4-(2-quinolin-3-ylethylcarbamoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
CID 146133231
4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166284785
N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]adamantane-1-carboxamide
CID 110739344
1-(hydroxymethyl)-N-[2-(2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182408
4-amino-N-(2-quinolin-6-ylethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 167842749
1-(hydroxymethyl)-N-[2-(2,4,5-trimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115182400
N-[2-(3,4-dimethylphenyl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182374
1-[2-(4-fluoro-3-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181931
3-[(4,5-dimethylpyrimidin-2-yl)amino]propanamide
CID 131020900
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
5-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 29028743

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166275701) is 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cnc(CCNC(=O)C23CCC(C(=O)O)(CC2)CC3)nc1C.
What is the InChIKey of 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is SLDBZDDJSPDSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-11-20-14(21-13(12)2)3-10-19-15(22)17-4-7-18(8-5-17,9-6-17)16(23)24/h11H,3-10H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethylpyrimidin-2-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166275701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).