N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

C24H26N4O3 — CID 53148434

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(-c3ccnc(N4CCCC4)n3)cc2)c1
InChIInChI=1S/C24H26N4O3/c1-30-20-9-10-22(31-2)19(15-20)16-26-23(29)18-7-5-17(6-8-18)21-11-12-25-24(27-21)28-13-3-4-14-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,26,29)
InChIKeyLQSMOPRVEACDMX-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.69
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (PubChem CID 53148434) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
PubChem CID53148434
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(-c3ccnc(N4CCCC4)n3)cc2)c1
InChIInChI=1S/C24H26N4O3/c1-30-20-9-10-22(31-2)19(15-20)16-26-23(29)18-7-5-17(6-8-18)21-11-12-25-24(27-21)28-13-3-4-14-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,26,29)
InChIKeyLQSMOPRVEACDMX-UHFFFAOYSA-N
XLogP3.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (CID 53148434) is N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is COc1ccc(OC)c(CNC(=O)c2ccc(-c3ccnc(N4CCCC4)n3)cc2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The InChIKey is LQSMOPRVEACDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-20-9-10-22(31-2)19(15-20)16-26-23(29)18-7-5-17(6-8-18)21-11-12-25-24(27-21)28-13-3-4-14-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,26,29).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide has a molecular weight of 418.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 53148434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).