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

C22H29FN4O2 — CID 163276801

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)CCCF)ccc1OCCN1CCCC1
InChIInChI=1S/C22H29FN4O2/c1-16-22(17(2)25-15-24-16)19-14-18(26-21(28)6-5-9-23)7-8-20(19)29-13-12-27-10-3-4-11-27/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,26,28)
InChIKeySNZZXNZMBIJWIF-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.92
Rot. Bonds9

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

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide (PubChem CID 163276801) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide
PubChem CID163276801
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)CCCF)ccc1OCCN1CCCC1
InChIInChI=1S/C22H29FN4O2/c1-16-22(17(2)25-15-24-16)19-14-18(26-21(28)6-5-9-23)7-8-20(19)29-13-12-27-10-3-4-11-27/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,26,28)
InChIKeySNZZXNZMBIJWIF-UHFFFAOYSA-N
XLogP3.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.92
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]-4-fluorobutanamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide (CID 163276801) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide is Cc1ncnc(C)c1-c1cc(NC(=O)CCCF)ccc1OCCN1CCCC1.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide?
The InChIKey is SNZZXNZMBIJWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-16-22(17(2)25-15-24-16)19-14-18(26-21(28)6-5-9-23)7-8-20(19)29-13-12-27-10-3-4-11-27/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-fluorobutanamide has a molecular weight of 400.50 g/mol, XLogP of 3.92, 9 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]-4-fluorobutanamide is sourced from PubChem (CID 163276801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).