benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane

C46H58N8O6 — CID 157271936

IUPACbenzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane
SMILESC.CCC.COc1ccccc1-c1cc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)ncn1.COc1ccccc1-c1cc(NC(=O)C2CCCNC2)ncn1
InChIInChI=1S/C25H26N4O4.C17H20N4O2.C3H8.CH4/c1-32-22-12-6-5-11-20(22)21-14-23(27-17-26-21)28-24(30)19-10-7-13-29(15-19)25(31)33-16-18-8-3-2-4-9-18;1-23-15-7-3-2-6-13(15)14-9-16(20-11-19-14)21-17(22)12-5-4-8-18-10-12;1-3-2;/h2-6,8-9,11-12,14,17,19H,7,10,13,15-16H2,1H3,(H,26,27,28,30);2-3,6-7,9,11-12,18H,4-5,8,10H2,1H3,(H,19,20,21,22);3H2,1-2H3;1H4
InChIKeyAYQIWLHFWKHFBX-UHFFFAOYSA-N
MW819.02 g/mol
LogP8.28
Rot. Bonds10

About benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane

benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane (PubChem CID 157271936) has the molecular formula C46H58N8O6 and a molecular weight of 819.02 g/mol. Its IUPAC name is benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane.

Molecular Properties

Compound Namebenzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane
PubChem CID157271936
Molecular FormulaC46H58N8O6
Molecular Weight819.02 g/mol
Exact Mass818.45
IUPAC Namebenzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane
SMILESC.CCC.COc1ccccc1-c1cc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)ncn1.COc1ccccc1-c1cc(NC(=O)C2CCCNC2)ncn1
InChIInChI=1S/C25H26N4O4.C17H20N4O2.C3H8.CH4/c1-32-22-12-6-5-11-20(22)21-14-23(27-17-26-21)28-24(30)19-10-7-13-29(15-19)25(31)33-16-18-8-3-2-4-9-18;1-23-15-7-3-2-6-13(15)14-9-16(20-11-19-14)21-17(22)12-5-4-8-18-10-12;1-3-2;/h2-6,8-9,11-12,14,17,19H,7,10,13,15-16H2,1H3,(H,26,27,28,30);2-3,6-7,9,11-12,18H,4-5,8,10H2,1H3,(H,19,20,21,22);3H2,1-2H3;1H4
InChIKeyAYQIWLHFWKHFBX-UHFFFAOYSA-N
XLogP8.28
TPSA169.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 59508963
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 59508975
6-Oxo-piperidine-3-carboxylic acid [6-(2-methoxy-phenyl)-pyrimidin-4-yl]-amide
CID 59508976
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-4-ylacetamide
CID 59509028
(3R)-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 59509012
N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223408
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-oxobutanamide
CID 166627793
[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
CID 40776877
US11440899, Example 17
CID 138561986
N-[(2-Methoxyphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-YL]piperidine-4-carboxamide
CID 91908806
N-[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]-4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanamide
CID 166628027
1-[(4-Methoxyphenyl)methyl]-3-[1-[6-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]urea
CID 171356237

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane?
The IUPAC name of benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane (CID 157271936) is benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane.
What is the SMILES notation for benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane?
The canonical SMILES for benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane is C.CCC.COc1ccccc1-c1cc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)ncn1.COc1ccccc1-c1cc(NC(=O)C2CCCNC2)ncn1.
What is the InChIKey of benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane?
The InChIKey is AYQIWLHFWKHFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4.C17H20N4O2.C3H8.CH4/c1-32-22-12-6-5-11-20(22)21-14-23(27-17-26-21)28-24(30)19-10-7-13-29(15-19)25(31)33-16-18-8-3-2-4-9-18;1-23-15-7-3-2-6-13(15)14-9-16(20-11-19-14)21-17(22)12-5-4-8-18-10-12;1-3-2;/h2-6,8-9,11-12,14,17,19H,7,10,13,15-16H2,1H3,(H,26,27,28,30);2-3,6-7,9,11-12,18H,4-5,8,10H2,1H3,(H,19,20,21,22);3H2,1-2H3;1H4.
What are the key properties of benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane?
benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane has a molecular weight of 819.02 g/mol, XLogP of 8.28, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate;methane;N-[6-(2-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide;propane is sourced from PubChem (CID 157271936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).