(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone

C21H22N4OS — CID 110250118

IUPAC(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(-c2cccs2)nc(C2CCCN(C(=O)c3ccc(N)cc3)C2)n1
InChIInChI=1S/C21H22N4OS/c1-14-12-18(19-5-3-11-27-19)24-20(23-14)16-4-2-10-25(13-16)21(26)15-6-8-17(22)9-7-15/h3,5-9,11-12,16H,2,4,10,13,22H2,1H3
InChIKeyDHNMEZPPBXGDCL-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.12
Rot. Bonds3

About (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone

(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 110250118) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID110250118
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(-c2cccs2)nc(C2CCCN(C(=O)c3ccc(N)cc3)C2)n1
InChIInChI=1S/C21H22N4OS/c1-14-12-18(19-5-3-11-27-19)24-20(23-14)16-4-2-10-25(13-16)21(26)15-6-8-17(22)9-7-15/h3,5-9,11-12,16H,2,4,10,13,22H2,1H3
InChIKeyDHNMEZPPBXGDCL-UHFFFAOYSA-N
XLogP4.12
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 95805225
(2-methylpyrazol-3-yl)-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 92553558
3-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 92553570
(2R)-1-[(3R)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 92553492
1-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 110238956
(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 92553493
(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92563351
(2-methylpyrazol-3-yl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92566235
(3,5-dimethylphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068792
(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92589047
(4-bromophenyl)-[(3R)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457358
(4-bromophenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457355

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone (CID 110250118) is (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone is Cc1cc(-c2cccs2)nc(C2CCCN(C(=O)c3ccc(N)cc3)C2)n1.
What is the InChIKey of (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is DHNMEZPPBXGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-12-18(19-5-3-11-27-19)24-20(23-14)16-4-2-10-25(13-16)21(26)15-6-8-17(22)9-7-15/h3,5-9,11-12,16H,2,4,10,13,22H2,1H3.
What are the key properties of (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 378.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110250118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).