(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone

C21H28N4O — CID 109310948

IUPAC(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone
SMILESCCC1CCCCN1C(=O)c1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C21H28N4O/c1-2-18-12-6-7-16-25(18)20(26)19-13-15-23-21(24-19)22-14-8-11-17-9-4-3-5-10-17/h3-5,9-10,13,15,18H,2,6-8,11-12,14,16H2,1H3,(H,22,23,24)
InChIKeyRFXYJSPWEZUTCR-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.93
Rot. Bonds7

About (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone

(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone (PubChem CID 109310948) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone
PubChem CID109310948
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone
SMILESCCC1CCCCN1C(=O)c1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C21H28N4O/c1-2-18-12-6-7-16-25(18)20(26)19-13-15-23-21(24-19)22-14-8-11-17-9-4-3-5-10-17/h3-5,9-10,13,15,18H,2,6-8,11-12,14,16H2,1H3,(H,22,23,24)
InChIKeyRFXYJSPWEZUTCR-UHFFFAOYSA-N
XLogP3.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-ethylpiperidin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311738
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109312617
1-(2-ethylpiperidin-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030915
(2-methyl-2,3-dihydroindol-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone
CID 109311011
[5-(benzylamino)-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109188025
[2-(azepan-1-yl)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109312558
[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109312606
[6-(benzylamino)pyridazin-3-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109117736
4-(2-ethylpiperidine-1-carbonyl)-N-(2-phenylethyl)benzamide
CID 109047836
N-(2-ethylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310966

Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone (CID 109310948) is (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone is CCC1CCCCN1C(=O)c1ccnc(NCCCc2ccccc2)n1.
What is the InChIKey of (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
The InChIKey is RFXYJSPWEZUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-18-12-6-7-16-25(18)20(26)19-13-15-23-21(24-19)22-14-8-11-17-9-4-3-5-10-17/h3-5,9-10,13,15,18H,2,6-8,11-12,14,16H2,1H3,(H,22,23,24).
What are the key properties of (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
(2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-[2-(3-phenylpropylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109310948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).