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

C18H18Cl2N6OS — CID 122345540

IUPAC(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)ncn2)c1C
InChIInChI=1S/C18H18Cl2N6OS/c1-11-12(2)26(10-23-11)16-8-15(21-9-22-16)24-3-5-25(6-4-24)18(27)13-7-14(19)28-17(13)20/h7-10H,3-6H2,1-2H3
InChIKeyWRQKGGCRBYIMLG-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.61
Rot. Bonds3

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

(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122345540) has the molecular formula C18H18Cl2N6OS and a molecular weight of 437.36 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122345540
Molecular FormulaC18H18Cl2N6OS
Molecular Weight437.36 g/mol
Exact Mass436.06
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)ncn2)c1C
InChIInChI=1S/C18H18Cl2N6OS/c1-11-12(2)26(10-23-11)16-8-15(21-9-22-16)24-3-5-25(6-4-24)18(27)13-7-14(19)28-17(13)20/h7-10H,3-6H2,1-2H3
InChIKeyWRQKGGCRBYIMLG-UHFFFAOYSA-N
XLogP3.61
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dichlorothiophen-3-yl)-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343272
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122345337
(2,5-dichlorothiophen-3-yl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337339
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292
(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345630
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 56922533
(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345408
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122345385
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 122345316
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122328809

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122345540) is (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ncn(-c2cc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)ncn2)c1C.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WRQKGGCRBYIMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6OS/c1-11-12(2)26(10-23-11)16-8-15(21-9-22-16)24-3-5-25(6-4-24)18(27)13-7-14(19)28-17(13)20/h7-10H,3-6H2,1-2H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 437.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122345540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).