N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide

C26H29BrN4O4 — CID 166709056

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3cc(Br)ccc3OC)cn2)C1
InChIInChI=1S/C26H29BrN4O4/c1-3-34-23-8-4-5-9-24(23)35-21-7-6-12-31(17-21)26-29-15-19(16-30-26)25(32)28-14-18-13-20(27)10-11-22(18)33-2/h4-5,8-11,13,15-16,21H,3,6-7,12,14,17H2,1-2H3,(H,28,32)
InChIKeyDITKQNCWKMYIDS-UHFFFAOYSA-N
MW541.45 g/mol
LogP4.62
Rot. Bonds9

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 166709056) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID166709056
Molecular FormulaC26H29BrN4O4
Molecular Weight541.45 g/mol
Exact Mass540.14
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3cc(Br)ccc3OC)cn2)C1
InChIInChI=1S/C26H29BrN4O4/c1-3-34-23-8-4-5-9-24(23)35-21-7-6-12-31(17-21)26-29-15-19(16-30-26)25(32)28-14-18-13-20(27)10-11-22(18)33-2/h4-5,8-11,13,15-16,21H,3,6-7,12,14,17H2,1-2H3,(H,28,32)
InChIKeyDITKQNCWKMYIDS-UHFFFAOYSA-N
XLogP4.62
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 156827869
2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid
CID 118366237
3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid
CID 118366220
4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 118366214
2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
CID 136970197
2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
CID 118366228
2-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 118366256
2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[2-(3-hydroxypyrazolidin-4-yl)ethyl]pyrimidine-5-carboxamide
CID 138403894
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370
2-(4-ethylpiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109254161
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide (CID 166709056) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide is CCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3cc(Br)ccc3OC)cn2)C1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is DITKQNCWKMYIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-3-34-23-8-4-5-9-24(23)35-21-7-6-12-31(17-21)26-29-15-19(16-30-26)25(32)28-14-18-13-20(27)10-11-22(18)33-2/h4-5,8-11,13,15-16,21H,3,6-7,12,14,17H2,1-2H3,(H,28,32).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 541.45 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166709056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).