2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide

C26H35N5O2 — CID 110150537

IUPAC2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(Cc4ccccc4)CCCN3C)CC2)n1
InChIInChI=1S/C26H35N5O2/c1-19-17-21(22(32)27-3)29-23(28-19)25(2)12-15-31(16-13-25)24(33)26(11-8-14-30(26)4)18-20-9-6-5-7-10-20/h5-7,9-10,17H,8,11-16,18H2,1-4H3,(H,27,32)
InChIKeyMSJVKJUDVMEGGE-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.73
Rot. Bonds5

About 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide

2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide (PubChem CID 110150537) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide
PubChem CID110150537
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(Cc4ccccc4)CCCN3C)CC2)n1
InChIInChI=1S/C26H35N5O2/c1-19-17-21(22(32)27-3)29-23(28-19)25(2)12-15-31(16-13-25)24(33)26(11-8-14-30(26)4)18-20-9-6-5-7-10-20/h5-7,9-10,17H,8,11-16,18H2,1-4H3,(H,27,32)
InChIKeyMSJVKJUDVMEGGE-UHFFFAOYSA-N
XLogP2.73
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-1-methylpiperidine-2-carboxylic acid
CID 84796305
N,6-dimethyl-2-[(2R)-2-methyl-1-methylsulfonylpyrrolidin-2-yl]pyrimidine-4-carboxamide
CID 95848174
1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 124971988
N,6-dimethyl-2-[(2R)-2-methyl-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]pyrimidine-4-carboxamide
CID 95848262
2-[1-(2,2-diphenylpropanoyl)-4-methylpiperidin-4-yl]-N,N,6-trimethylpyrimidine-4-carboxamide
CID 175658636
2-(2-benzyl-1-methylpyrrolidine-2-carbonyl)oxyacetic acid
CID 67819839
2-[1-(2-amino-6-methylpyrimidin-4-yl)-2-methylpyrrolidin-2-yl]-N,6-dimethylpyrimidine-4-carboxamide
CID 110272187
(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone
CID 110148820
1-[4-methyl-4-[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95846906
6-methyl-2-(1-phenylcyclobutyl)pyrimidine-4-carboxylic acid
CID 63078490
6-methyl-2-(1-phenylcyclopropyl)pyrimidine-4-carboxylic acid
CID 63078321
(2S)-2-benzyl-1-propylpyrrolidine-2-carboxamide;hydrochloride
CID 67817912

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide (CID 110150537) is 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide is CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(Cc4ccccc4)CCCN3C)CC2)n1.
What is the InChIKey of 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is MSJVKJUDVMEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19-17-21(22(32)27-3)29-23(28-19)25(2)12-15-31(16-13-25)24(33)26(11-8-14-30(26)4)18-20-9-6-5-7-10-20/h5-7,9-10,17H,8,11-16,18H2,1-4H3,(H,27,32).
What are the key properties of 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide?
2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 110150537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).