methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate

C20H20N4O3 — CID 67809195

IUPACmethyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCNC(C(=O)c2cnc(-c3ccc(C#N)cc3)nc2)C1
InChIInChI=1S/C20H20N4O3/c1-27-18(25)9-14-6-7-22-17(8-14)19(26)16-11-23-20(24-12-16)15-4-2-13(10-21)3-5-15/h2-5,11-12,14,17,22H,6-9H2,1H3
InChIKeyLYHWMIVHOCLPJD-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate

methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate (PubChem CID 67809195) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
PubChem CID67809195
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCNC(C(=O)c2cnc(-c3ccc(C#N)cc3)nc2)C1
InChIInChI=1S/C20H20N4O3/c1-27-18(25)9-14-6-7-22-17(8-14)19(26)16-11-23-20(24-12-16)15-4-2-13(10-21)3-5-15/h2-5,11-12,14,17,22H,6-9H2,1H3
InChIKeyLYHWMIVHOCLPJD-UHFFFAOYSA-N
XLogP2.13
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 22856553
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(dimethylcarbamoyl)pyrrolidin-3-yl]acetate
CID 57139424
methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57167841
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
ethane;methyl 2-[2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569533
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
methyl 2-[1-[4-(4-cyanophenyl)-3-methylphenyl]piperidin-3-yl]acetate
CID 67576735
methyl 3-[3-[4-(5-cyanopyrimidin-2-yl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 19032616
N-(5-cyano-2-methylphenyl)-4-ethylpiperidine-2-carboxamide
CID 114428897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate (CID 67809195) is methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate is COC(=O)CC1CCNC(C(=O)c2cnc(-c3ccc(C#N)cc3)nc2)C1.
What is the InChIKey of methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
The InChIKey is LYHWMIVHOCLPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-18(25)9-14-6-7-22-17(8-14)19(26)16-11-23-20(24-12-16)15-4-2-13(10-21)3-5-15/h2-5,11-12,14,17,22H,6-9H2,1H3.
What are the key properties of methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate has a molecular weight of 364.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 67809195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).