N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide

C21H27FN4O2 — CID 163276922

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)CCF)ccc1OCCN1CCCC1
InChIInChI=1S/C21H27FN4O2/c1-15-21(16(2)24-14-23-15)18-13-17(25-20(27)7-8-22)5-6-19(18)28-12-11-26-9-3-4-10-26/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,25,27)
InChIKeyGQRXBLNRAYFAIE-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.53
Rot. Bonds8

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide (PubChem CID 163276922) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide
PubChem CID163276922
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)CCF)ccc1OCCN1CCCC1
InChIInChI=1S/C21H27FN4O2/c1-15-21(16(2)24-14-23-15)18-13-17(25-20(27)7-8-22)5-6-19(18)28-12-11-26-9-3-4-10-26/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,25,27)
InChIKeyGQRXBLNRAYFAIE-UHFFFAOYSA-N
XLogP3.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide (CID 163276922) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide is Cc1ncnc(C)c1-c1cc(NC(=O)CCF)ccc1OCCN1CCCC1.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide?
The InChIKey is GQRXBLNRAYFAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15-21(16(2)24-14-23-15)18-13-17(25-20(27)7-8-22)5-6-19(18)28-12-11-26-9-3-4-10-26/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide has a molecular weight of 386.47 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-fluoropropanamide is sourced from PubChem (CID 163276922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).