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

C21H19Cl2N3OS — CID 110245805

IUPAC(3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(-c2ccsc2)nc(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H19Cl2N3OS/c1-13-10-19(16-6-9-28-12-16)25-20(24-13)14-4-7-26(8-5-14)21(27)15-2-3-17(22)18(23)11-15/h2-3,6,9-12,14H,4-5,7-8H2,1H3
InChIKeyQNFVUXKEQGGACP-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.84
Rot. Bonds3

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

(3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 110245805) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID110245805
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC Name(3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(-c2ccsc2)nc(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C21H19Cl2N3OS/c1-13-10-19(16-6-9-28-12-16)25-20(24-13)14-4-7-26(8-5-14)21(27)15-2-3-17(22)18(23)11-15/h2-3,6,9-12,14H,4-5,7-8H2,1H3
InChIKeyQNFVUXKEQGGACP-UHFFFAOYSA-N
XLogP5.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 92553677
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 175652473
[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 110132844
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136850277
(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405257
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
4-thiophen-3-yl-2-[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136850627
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
3-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120331
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192432

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone (CID 110245805) is (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone is Cc1cc(-c2ccsc2)nc(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is QNFVUXKEQGGACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-13-10-19(16-6-9-28-12-16)25-20(24-13)14-4-7-26(8-5-14)21(27)15-2-3-17(22)18(23)11-15/h2-3,6,9-12,14H,4-5,7-8H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 432.38 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(4-methyl-6-thiophen-3-ylpyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110245805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).