2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide

C26H29FN4O2 — CID 110247487

IUPAC2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCCOc1ccc(CN2CCCC2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1
InChIInChI=1S/C26H29FN4O2/c1-3-33-22-12-8-20(9-13-22)17-31-14-4-5-24(31)25-28-16-23(18(2)30-25)26(32)29-15-19-6-10-21(27)11-7-19/h6-13,16,24H,3-5,14-15,17H2,1-2H3,(H,29,32)
InChIKeyFPKQJUUFDNAOCZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.59
Rot. Bonds8

About 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide

2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 110247487) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
PubChem CID110247487
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCCOc1ccc(CN2CCCC2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1
InChIInChI=1S/C26H29FN4O2/c1-3-33-22-12-8-20(9-13-22)17-31-14-4-5-24(31)25-28-16-23(18(2)30-25)26(32)29-15-19-6-10-21(27)11-7-19/h6-13,16,24H,3-5,14-15,17H2,1-2H3,(H,29,32)
InChIKeyFPKQJUUFDNAOCZ-UHFFFAOYSA-N
XLogP4.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide (CID 110247487) is 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide is CCOc1ccc(CN2CCCC2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1.
What is the InChIKey of 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is FPKQJUUFDNAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-33-22-12-8-20(9-13-22)17-31-14-4-5-24(31)25-28-16-23(18(2)30-25)26(32)29-15-19-6-10-21(27)11-7-19/h6-13,16,24H,3-5,14-15,17H2,1-2H3,(H,29,32).
What are the key properties of 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxyphenyl)methyl]pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110247487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).