methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate

C20H23N5O3 — CID 19419661

IUPACmethyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ncc(C(=O)N3CCC(CC(=O)OC)CC3)cn2)cc1
InChIInChI=1S/C20H23N5O3/c1-28-17(26)10-13-6-8-25(9-7-13)20(27)16-11-23-19(24-12-16)15-4-2-14(3-5-15)18(21)22/h2-5,11-13H,6-10H2,1H3,(H3,21,22)
InChIKeyVSOLUUFKBGNWCM-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate

methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate (PubChem CID 19419661) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
PubChem CID19419661
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Namemethyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2ncc(C(=O)N3CCC(CC(=O)OC)CC3)cn2)cc1
InChIInChI=1S/C20H23N5O3/c1-28-17(26)10-13-6-8-25(9-7-13)20(27)16-11-23-19(24-12-16)15-4-2-14(3-5-15)18(21)22/h2-5,11-13H,6-10H2,1H3,(H3,21,22)
InChIKeyVSOLUUFKBGNWCM-UHFFFAOYSA-N
XLogP1.84
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

pentan-3-yl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 67879973
methyl 2-[1-[4-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]benzoyl]piperidin-4-yl]acetate
CID 139633151
methyl 2-[1-[4-[5-(aminomethyl)-2-pyridinyl]benzoyl]piperidin-4-yl]acetate
CID 19419547
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
CID 19921153
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
methyl 2-[(3S,4S)-4-[(S)-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]-hydroxymethyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 139628137
methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
CID 19419735
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
CID 19419690

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate (CID 19419661) is methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate is [H]/N=C(\N)c1ccc(-c2ncc(C(=O)N3CCC(CC(=O)OC)CC3)cn2)cc1.
What is the InChIKey of methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
The InChIKey is VSOLUUFKBGNWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-28-17(26)10-13-6-8-25(9-7-13)20(27)16-11-23-19(24-12-16)15-4-2-14(3-5-15)18(21)22/h2-5,11-13H,6-10H2,1H3,(H3,21,22).
What are the key properties of methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate?
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate has a molecular weight of 381.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 19419661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).