1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

C21H28FN5O2 — CID 110092509

IUPAC1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCNCc1cc(N(C)C)nc(C2CCCN(C(=O)COc3ccc(F)cc3)C2)n1
InChIInChI=1S/C21H28FN5O2/c1-23-12-17-11-19(26(2)3)25-21(24-17)15-5-4-10-27(13-15)20(28)14-29-18-8-6-16(22)7-9-18/h6-9,11,15,23H,4-5,10,12-14H2,1-3H3
InChIKeyBHSMUGATMXUZMV-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.19
Rot. Bonds7

About 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 110092509) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID110092509
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCNCc1cc(N(C)C)nc(C2CCCN(C(=O)COc3ccc(F)cc3)C2)n1
InChIInChI=1S/C21H28FN5O2/c1-23-12-17-11-19(26(2)3)25-21(24-17)15-5-4-10-27(13-15)20(28)14-29-18-8-6-16(22)7-9-18/h6-9,11,15,23H,4-5,10,12-14H2,1-3H3
InChIKeyBHSMUGATMXUZMV-UHFFFAOYSA-N
XLogP2.19
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
2-(4-fluorophenoxy)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124967078
6-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115179
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
1-[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 97116494
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
2-(4-fluorophenoxy)-1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 91918800
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982
2-(4-fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 53137582

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 110092509) is 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is CNCc1cc(N(C)C)nc(C2CCCN(C(=O)COc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is BHSMUGATMXUZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-23-12-17-11-19(26(2)3)25-21(24-17)15-5-4-10-27(13-15)20(28)14-29-18-8-6-16(22)7-9-18/h6-9,11,15,23H,4-5,10,12-14H2,1-3H3.
What are the key properties of 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 401.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)-6-(methylaminomethyl)pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 110092509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).