5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C20H26ClN5O — CID 55833945

IUPAC5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCN(C)C(CNC(=O)c1nc(N2CCCC2)ncc1Cl)Cc1ccccc1
InChIInChI=1S/C20H26ClN5O/c1-25(2)16(12-15-8-4-3-5-9-15)13-22-19(27)18-17(21)14-23-20(24-18)26-10-6-7-11-26/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,22,27)
InChIKeyKLAFRWXTHBPXLO-UHFFFAOYSA-N
MW387.92 g/mol
LogP2.63
Rot. Bonds7

About 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 55833945) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID55833945
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCN(C)C(CNC(=O)c1nc(N2CCCC2)ncc1Cl)Cc1ccccc1
InChIInChI=1S/C20H26ClN5O/c1-25(2)16(12-15-8-4-3-5-9-15)13-22-19(27)18-17(21)14-23-20(24-18)26-10-6-7-11-26/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,22,27)
InChIKeyKLAFRWXTHBPXLO-UHFFFAOYSA-N
XLogP2.63
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 55833945) is 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CN(C)C(CNC(=O)c1nc(N2CCCC2)ncc1Cl)Cc1ccccc1.
What is the InChIKey of 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is KLAFRWXTHBPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-25(2)16(12-15-8-4-3-5-9-15)13-22-19(27)18-17(21)14-23-20(24-18)26-10-6-7-11-26/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,22,27).
What are the key properties of 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 387.92 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 55833945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).