2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

C21H25N7O4 — CID 136970197

IUPAC2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3n[nH]c(=O)[nH]3)cn2)C1
InChIInChI=1S/C21H25N7O4/c1-2-31-16-7-3-4-8-17(16)32-15-6-5-9-28(13-15)20-23-10-14(11-24-20)19(29)22-12-18-25-21(30)27-26-18/h3-4,7-8,10-11,15H,2,5-6,9,12-13H2,1H3,(H,22,29)(H2,25,26,27,30)
InChIKeySAKKZOMFXHMBRK-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.26
Rot. Bonds8

About 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide (PubChem CID 136970197) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
PubChem CID136970197
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3n[nH]c(=O)[nH]3)cn2)C1
InChIInChI=1S/C21H25N7O4/c1-2-31-16-7-3-4-8-17(16)32-15-6-5-9-28(13-15)20-23-10-14(11-24-20)19(29)22-12-18-25-21(30)27-26-18/h3-4,7-8,10-11,15H,2,5-6,9,12-13H2,1H3,(H,22,29)(H2,25,26,27,30)
InChIKeySAKKZOMFXHMBRK-UHFFFAOYSA-N
XLogP1.26
TPSA138.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 118366214
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
2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
CID 118366228
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 166709056
2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[2-(3-hydroxypyrazolidin-4-yl)ethyl]pyrimidine-5-carboxamide
CID 138403894
2-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 118366256
N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 156827869
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
CID 156541338
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257408

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 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) is 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide is CCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3n[nH]c(=O)[nH]3)cn2)C1.
What is the InChIKey of 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
The InChIKey is SAKKZOMFXHMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-2-31-16-7-3-4-8-17(16)32-15-6-5-9-28(13-15)20-23-10-14(11-24-20)19(29)22-12-18-25-21(30)27-26-18/h3-4,7-8,10-11,15H,2,5-6,9,12-13H2,1H3,(H,22,29)(H2,25,26,27,30).
What are the key properties of 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide?
2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 136970197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).