(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H21Cl2N5OS — CID 122348487

IUPAC(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)n2)cc1
InChIInChI=1S/C21H21Cl2N5OS/c1-13-3-5-15(6-4-13)25-21-24-14(2)11-18(26-21)27-7-9-28(10-8-27)20(29)16-12-17(22)30-19(16)23/h3-6,11-12H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyXTOAMAYJLJZREK-UHFFFAOYSA-N
MW462.41 g/mol
LogP5.17
Rot. Bonds4

About (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122348487) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122348487
Molecular FormulaC21H21Cl2N5OS
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)n2)cc1
InChIInChI=1S/C21H21Cl2N5OS/c1-13-3-5-15(6-4-13)25-21-24-14(2)11-18(26-21)27-7-9-28(10-8-27)20(29)16-12-17(22)30-19(16)23/h3-6,11-12H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyXTOAMAYJLJZREK-UHFFFAOYSA-N
XLogP5.17
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 122348479
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122348487) is (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)n2)cc1.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XTOAMAYJLJZREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c1-13-3-5-15(6-4-13)25-21-24-14(2)11-18(26-21)27-7-9-28(10-8-27)20(29)16-12-17(22)30-19(16)23/h3-6,11-12H,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 462.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122348487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).